src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSh_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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_VF_c
  49  * Electrostatics interaction: ReactionField
  50  * VdW interaction:            LennardJones
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecRFCut_VdwLJSh_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      = 2*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         = 2*vdwtype[jnr+0];
 173
 174             /**************************
 175              * CALCULATE INTERACTIONS *
 176              **************************/
 177
 178             if (rsq00<rcutoff2)
 179             {
 180
 181             qq00             = iq0*jq0;
 182             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 183             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 184
 185             /* REACTION-FIELD ELECTROSTATICS */
 186             velec            = qq00*(rinv00+krf*rsq00-crf);
 187             felec            = qq00*(rinv00*rinvsq00-krf2);
 188
 189             /* LENNARD-JONES DISPERSION/REPULSION */
 190
 191             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 192             vvdw6            = c6_00*rinvsix;
 193             vvdw12           = c12_00*rinvsix*rinvsix;
 194             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 195             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 196
 197             /* Update potential sums from outer loop */
 198             velecsum        += velec;
 199             vvdwsum         += vvdw;
 200
 201             fscal            = felec+fvdw;
 202
 203             /* Calculate temporary vectorial force */
 204             tx               = fscal*dx00;
 205             ty               = fscal*dy00;
 206             tz               = fscal*dz00;
 207
 208             /* Update vectorial force */
 209             fix0            += tx;
 210             fiy0            += ty;
 211             fiz0            += tz;
 212             f[j_coord_offset+DIM*0+XX] -= tx;
 213             f[j_coord_offset+DIM*0+YY] -= ty;
 214             f[j_coord_offset+DIM*0+ZZ] -= tz;
 215
 216             }
 217
 218             /* Inner loop uses 49 flops */
 219         }
 220         /* End of innermost loop */
 221
 222         tx = ty = tz = 0;
 223         f[i_coord_offset+DIM*0+XX] += fix0;
 224         f[i_coord_offset+DIM*0+YY] += fiy0;
 225         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 226         tx                         += fix0;
 227         ty                         += fiy0;
 228         tz                         += fiz0;
 229         fshift[i_shift_offset+XX]  += tx;
 230         fshift[i_shift_offset+YY]  += ty;
 231         fshift[i_shift_offset+ZZ]  += tz;
 232
 233         ggid                        = gid[iidx];
 234         /* Update potential energies */
 235         kernel_data->energygrp_elec[ggid] += velecsum;
 236         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 237
 238         /* Increment number of inner iterations */
 239         inneriter                  += j_index_end - j_index_start;
 240
 241         /* Outer loop uses 15 flops */
 242     }
 243
 244     /* Increment number of outer iterations */
 245     outeriter        += nri;
 246
 247     /* Update outer/inner flops */
 248
 249     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*49);
 250 }
 251 /*
 252  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_c
 253  * Electrostatics interaction: ReactionField
 254  * VdW interaction:            LennardJones
 255  * Geometry:                   Particle-Particle
 256  * Calculate force/pot:        Force
 257  */
 258 void
 259 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_c
 260                     (t_nblist                    * gmx_restrict       nlist,
 261                      rvec                        * gmx_restrict          xx,
 262                      rvec                        * gmx_restrict          ff,
 263                      t_forcerec                  * gmx_restrict          fr,
 264                      t_mdatoms                   * gmx_restrict     mdatoms,
 265                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 266                      t_nrnb                      * gmx_restrict        nrnb)
 267 {
 268     int              i_shift_offset,i_coord_offset,j_coord_offset;
 269     int              j_index_start,j_index_end;
 270     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 271     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 272     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 273     real             *shiftvec,*fshift,*x,*f;
 274     int              vdwioffset0;
 275     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 276     int              vdwjidx0;
 277     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 278     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 279     real             velec,felec,velecsum,facel,crf,krf,krf2;
 280     real             *charge;
 281     int              nvdwtype;
 282     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 283     int              *vdwtype;
 284     real             *vdwparam;
 285
 286     x                = xx[0];
 287     f                = ff[0];
 288
 289     nri              = nlist->nri;
 290     iinr             = nlist->iinr;
 291     jindex           = nlist->jindex;
 292     jjnr             = nlist->jjnr;
 293     shiftidx         = nlist->shift;
 294     gid              = nlist->gid;
 295     shiftvec         = fr->shift_vec[0];
 296     fshift           = fr->fshift[0];
 297     facel            = fr->epsfac;
 298     charge           = mdatoms->chargeA;
 299     krf              = fr->ic->k_rf;
 300     krf2             = krf*2.0;
 301     crf              = fr->ic->c_rf;
 302     nvdwtype         = fr->ntype;
 303     vdwparam         = fr->nbfp;
 304     vdwtype          = mdatoms->typeA;
 305
 306     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 307     rcutoff          = fr->rcoulomb;
 308     rcutoff2         = rcutoff*rcutoff;
 309
 310     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 311     rvdw             = fr->rvdw;
 312
 313     outeriter        = 0;
 314     inneriter        = 0;
 315
 316     /* Start outer loop over neighborlists */
 317     for(iidx=0; iidx<nri; iidx++)
 318     {
 319         /* Load shift vector for this list */
 320         i_shift_offset   = DIM*shiftidx[iidx];
 321         shX              = shiftvec[i_shift_offset+XX];
 322         shY              = shiftvec[i_shift_offset+YY];
 323         shZ              = shiftvec[i_shift_offset+ZZ];
 324
 325         /* Load limits for loop over neighbors */
 326         j_index_start    = jindex[iidx];
 327         j_index_end      = jindex[iidx+1];
 328
 329         /* Get outer coordinate index */
 330         inr              = iinr[iidx];
 331         i_coord_offset   = DIM*inr;
 332
 333         /* Load i particle coords and add shift vector */
 334         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 335         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 336         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 337
 338         fix0             = 0.0;
 339         fiy0             = 0.0;
 340         fiz0             = 0.0;
 341
 342         /* Load parameters for i particles */
 343         iq0              = facel*charge[inr+0];
 344         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 345
 346         /* Start inner kernel loop */
 347         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 348         {
 349             /* Get j neighbor index, and coordinate index */
 350             jnr              = jjnr[jidx];
 351             j_coord_offset   = DIM*jnr;
 352
 353             /* load j atom coordinates */
 354             jx0              = x[j_coord_offset+DIM*0+XX];
 355             jy0              = x[j_coord_offset+DIM*0+YY];
 356             jz0              = x[j_coord_offset+DIM*0+ZZ];
 357
 358             /* Calculate displacement vector */
 359             dx00             = ix0 - jx0;
 360             dy00             = iy0 - jy0;
 361             dz00             = iz0 - jz0;
 362
 363             /* Calculate squared distance and things based on it */
 364             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 365
 366             rinv00           = gmx_invsqrt(rsq00);
 367
 368             rinvsq00         = rinv00*rinv00;
 369
 370             /* Load parameters for j particles */
 371             jq0              = charge[jnr+0];
 372             vdwjidx0         = 2*vdwtype[jnr+0];
 373
 374             /**************************
 375              * CALCULATE INTERACTIONS *
 376              **************************/
 377
 378             if (rsq00<rcutoff2)
 379             {
 380
 381             qq00             = iq0*jq0;
 382             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 383             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 384
 385             /* REACTION-FIELD ELECTROSTATICS */
 386             felec            = qq00*(rinv00*rinvsq00-krf2);
 387
 388             /* LENNARD-JONES DISPERSION/REPULSION */
 389
 390             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 391             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 392
 393             fscal            = felec+fvdw;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = fscal*dx00;
 397             ty               = fscal*dy00;
 398             tz               = fscal*dz00;
 399
 400             /* Update vectorial force */
 401             fix0            += tx;
 402             fiy0            += ty;
 403             fiz0            += tz;
 404             f[j_coord_offset+DIM*0+XX] -= tx;
 405             f[j_coord_offset+DIM*0+YY] -= ty;
 406             f[j_coord_offset+DIM*0+ZZ] -= tz;
 407
 408             }
 409
 410             /* Inner loop uses 34 flops */
 411         }
 412         /* End of innermost loop */
 413
 414         tx = ty = tz = 0;
 415         f[i_coord_offset+DIM*0+XX] += fix0;
 416         f[i_coord_offset+DIM*0+YY] += fiy0;
 417         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 418         tx                         += fix0;
 419         ty                         += fiy0;
 420         tz                         += fiz0;
 421         fshift[i_shift_offset+XX]  += tx;
 422         fshift[i_shift_offset+YY]  += ty;
 423         fshift[i_shift_offset+ZZ]  += tz;
 424
 425         /* Increment number of inner iterations */
 426         inneriter                  += j_index_end - j_index_start;
 427
 428         /* Outer loop uses 13 flops */
 429     }
 430
 431     /* Increment number of outer iterations */
 432     outeriter        += nri;
 433
 434     /* Update outer/inner flops */
 435
 436     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34);
 437 }