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 "config.h"
  39
  40 #include <math.h>
  41
  42 #include "../nb_kernel.h"
  43 #include "gromacs/legacyheaders/types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "gromacs/legacyheaders/nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwBhamSh_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     real             velec,felec,velecsum,facel,crf,krf,krf2;
  76     real             *charge;
  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
  82     x                = xx[0];
  83     f                = ff[0];
  84
  85     nri              = nlist->nri;
  86     iinr             = nlist->iinr;
  87     jindex           = nlist->jindex;
  88     jjnr             = nlist->jjnr;
  89     shiftidx         = nlist->shift;
  90     gid              = nlist->gid;
  91     shiftvec         = fr->shift_vec[0];
  92     fshift           = fr->fshift[0];
  93     facel            = fr->epsfac;
  94     charge           = mdatoms->chargeA;
  95     krf              = fr->ic->k_rf;
  96     krf2             = krf*2.0;
  97     crf              = fr->ic->c_rf;
  98     nvdwtype         = fr->ntype;
  99     vdwparam         = fr->nbfp;
 100     vdwtype          = mdatoms->typeA;
 101
 102     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 103     rcutoff          = fr->rcoulomb;
 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         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             if (rsq00<rcutoff2)
 179             {
 180
 181             r00              = rsq00*rinv00;
 182
 183             qq00             = iq0*jq0;
 184             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 185             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 186             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 187
 188             /* REACTION-FIELD ELECTROSTATICS */
 189             velec            = qq00*(rinv00+krf*rsq00-crf);
 190             felec            = qq00*(rinv00*rinvsq00-krf2);
 191
 192             /* BUCKINGHAM DISPERSION/REPULSION */
 193             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 194             vvdw6            = c6_00*rinvsix;
 195             br               = cexp2_00*r00;
 196             vvdwexp          = cexp1_00*exp(-br);
 197             vvdw             = (vvdwexp-cexp1_00*exp(-cexp2_00*rvdw)) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 198             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 199
 200             /* Update potential sums from outer loop */
 201             velecsum        += velec;
 202             vvdwsum         += vvdw;
 203
 204             fscal            = felec+fvdw;
 205
 206             /* Calculate temporary vectorial force */
 207             tx               = fscal*dx00;
 208             ty               = fscal*dy00;
 209             tz               = fscal*dz00;
 210
 211             /* Update vectorial force */
 212             fix0            += tx;
 213             fiy0            += ty;
 214             fiz0            += tz;
 215             f[j_coord_offset+DIM*0+XX] -= tx;
 216             f[j_coord_offset+DIM*0+YY] -= ty;
 217             f[j_coord_offset+DIM*0+ZZ] -= tz;
 218
 219             }
 220
 221             /* Inner loop uses 102 flops */
 222         }
 223         /* End of innermost loop */
 224
 225         tx = ty = tz = 0;
 226         f[i_coord_offset+DIM*0+XX] += fix0;
 227         f[i_coord_offset+DIM*0+YY] += fiy0;
 228         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 229         tx                         += fix0;
 230         ty                         += fiy0;
 231         tz                         += fiz0;
 232         fshift[i_shift_offset+XX]  += tx;
 233         fshift[i_shift_offset+YY]  += ty;
 234         fshift[i_shift_offset+ZZ]  += tz;
 235
 236         ggid                        = gid[iidx];
 237         /* Update potential energies */
 238         kernel_data->energygrp_elec[ggid] += velecsum;
 239         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 240
 241         /* Increment number of inner iterations */
 242         inneriter                  += j_index_end - j_index_start;
 243
 244         /* Outer loop uses 15 flops */
 245     }
 246
 247     /* Increment number of outer iterations */
 248     outeriter        += nri;
 249
 250     /* Update outer/inner flops */
 251
 252     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*102);
 253 }
 254 /*
 255  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c
 256  * Electrostatics interaction: ReactionField
 257  * VdW interaction:            Buckingham
 258  * Geometry:                   Particle-Particle
 259  * Calculate force/pot:        Force
 260  */
 261 void
 262 nb_kernel_ElecRFCut_VdwBhamSh_GeomP1P1_F_c
 263                     (t_nblist                    * gmx_restrict       nlist,
 264                      rvec                        * gmx_restrict          xx,
 265                      rvec                        * gmx_restrict          ff,
 266                      t_forcerec                  * gmx_restrict          fr,
 267                      t_mdatoms                   * gmx_restrict     mdatoms,
 268                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 269                      t_nrnb                      * gmx_restrict        nrnb)
 270 {
 271     int              i_shift_offset,i_coord_offset,j_coord_offset;
 272     int              j_index_start,j_index_end;
 273     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 274     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 275     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 276     real             *shiftvec,*fshift,*x,*f;
 277     int              vdwioffset0;
 278     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 279     int              vdwjidx0;
 280     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 281     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 282     real             velec,felec,velecsum,facel,crf,krf,krf2;
 283     real             *charge;
 284     int              nvdwtype;
 285     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 286     int              *vdwtype;
 287     real             *vdwparam;
 288
 289     x                = xx[0];
 290     f                = ff[0];
 291
 292     nri              = nlist->nri;
 293     iinr             = nlist->iinr;
 294     jindex           = nlist->jindex;
 295     jjnr             = nlist->jjnr;
 296     shiftidx         = nlist->shift;
 297     gid              = nlist->gid;
 298     shiftvec         = fr->shift_vec[0];
 299     fshift           = fr->fshift[0];
 300     facel            = fr->epsfac;
 301     charge           = mdatoms->chargeA;
 302     krf              = fr->ic->k_rf;
 303     krf2             = krf*2.0;
 304     crf              = fr->ic->c_rf;
 305     nvdwtype         = fr->ntype;
 306     vdwparam         = fr->nbfp;
 307     vdwtype          = mdatoms->typeA;
 308
 309     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 310     rcutoff          = fr->rcoulomb;
 311     rcutoff2         = rcutoff*rcutoff;
 312
 313     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 314     rvdw             = fr->rvdw;
 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             if (rsq00<rcutoff2)
 382             {
 383
 384             r00              = rsq00*rinv00;
 385
 386             qq00             = iq0*jq0;
 387             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 388             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 389             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 390
 391             /* REACTION-FIELD ELECTROSTATICS */
 392             felec            = qq00*(rinv00*rinvsq00-krf2);
 393
 394             /* BUCKINGHAM DISPERSION/REPULSION */
 395             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 396             vvdw6            = c6_00*rinvsix;
 397             br               = cexp2_00*r00;
 398             vvdwexp          = cexp1_00*exp(-br);
 399             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 400
 401             fscal            = felec+fvdw;
 402
 403             /* Calculate temporary vectorial force */
 404             tx               = fscal*dx00;
 405             ty               = fscal*dy00;
 406             tz               = fscal*dz00;
 407
 408             /* Update vectorial force */
 409             fix0            += tx;
 410             fiy0            += ty;
 411             fiz0            += tz;
 412             f[j_coord_offset+DIM*0+XX] -= tx;
 413             f[j_coord_offset+DIM*0+YY] -= ty;
 414             f[j_coord_offset+DIM*0+ZZ] -= tz;
 415
 416             }
 417
 418             /* Inner loop uses 63 flops */
 419         }
 420         /* End of innermost loop */
 421
 422         tx = ty = tz = 0;
 423         f[i_coord_offset+DIM*0+XX] += fix0;
 424         f[i_coord_offset+DIM*0+YY] += fiy0;
 425         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 426         tx                         += fix0;
 427         ty                         += fiy0;
 428         tz                         += fiz0;
 429         fshift[i_shift_offset+XX]  += tx;
 430         fshift[i_shift_offset+YY]  += ty;
 431         fshift[i_shift_offset+ZZ]  += tz;
 432
 433         /* Increment number of inner iterations */
 434         inneriter                  += j_index_end - j_index_start;
 435
 436         /* Outer loop uses 13 flops */
 437     }
 438
 439     /* Increment number of outer iterations */
 440     outeriter        += nri;
 441
 442     /* Update outer/inner flops */
 443
 444     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*63);
 445 }