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.
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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_VdwLJSh_GeomP1P1_VF_c
  51  * Electrostatics interaction: ReactionField
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecRFCut_VdwLJSh_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      = 2*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         = 2*vdwtype[jnr+0];
 175
 176             /**************************
 177              * CALCULATE INTERACTIONS *
 178              **************************/
 179
 180             if (rsq00<rcutoff2)
 181             {
 182
 183             qq00             = iq0*jq0;
 184             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 185             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 186
 187             /* REACTION-FIELD ELECTROSTATICS */
 188             velec            = qq00*(rinv00+krf*rsq00-crf);
 189             felec            = qq00*(rinv00*rinvsq00-krf2);
 190
 191             /* LENNARD-JONES DISPERSION/REPULSION */
 192
 193             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 194             vvdw6            = c6_00*rinvsix;
 195             vvdw12           = c12_00*rinvsix*rinvsix;
 196             vvdw             = (vvdw12 - c12_00*sh_vdw_invrcut6*sh_vdw_invrcut6)*(1.0/12.0) - (vvdw6 - c6_00*sh_vdw_invrcut6)*(1.0/6.0);
 197             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 198
 199             /* Update potential sums from outer loop */
 200             velecsum        += velec;
 201             vvdwsum         += vvdw;
 202
 203             fscal            = felec+fvdw;
 204
 205             /* Calculate temporary vectorial force */
 206             tx               = fscal*dx00;
 207             ty               = fscal*dy00;
 208             tz               = fscal*dz00;
 209
 210             /* Update vectorial force */
 211             fix0            += tx;
 212             fiy0            += ty;
 213             fiz0            += tz;
 214             f[j_coord_offset+DIM*0+XX] -= tx;
 215             f[j_coord_offset+DIM*0+YY] -= ty;
 216             f[j_coord_offset+DIM*0+ZZ] -= tz;
 217
 218             }
 219
 220             /* Inner loop uses 49 flops */
 221         }
 222         /* End of innermost loop */
 223
 224         tx = ty = tz = 0;
 225         f[i_coord_offset+DIM*0+XX] += fix0;
 226         f[i_coord_offset+DIM*0+YY] += fiy0;
 227         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 228         tx                         += fix0;
 229         ty                         += fiy0;
 230         tz                         += fiz0;
 231         fshift[i_shift_offset+XX]  += tx;
 232         fshift[i_shift_offset+YY]  += ty;
 233         fshift[i_shift_offset+ZZ]  += tz;
 234
 235         ggid                        = gid[iidx];
 236         /* Update potential energies */
 237         kernel_data->energygrp_elec[ggid] += velecsum;
 238         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 239
 240         /* Increment number of inner iterations */
 241         inneriter                  += j_index_end - j_index_start;
 242
 243         /* Outer loop uses 15 flops */
 244     }
 245
 246     /* Increment number of outer iterations */
 247     outeriter        += nri;
 248
 249     /* Update outer/inner flops */
 250
 251     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*49);
 252 }
 253 /*
 254  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_c
 255  * Electrostatics interaction: ReactionField
 256  * VdW interaction:            LennardJones
 257  * Geometry:                   Particle-Particle
 258  * Calculate force/pot:        Force
 259  */
 260 void
 261 nb_kernel_ElecRFCut_VdwLJSh_GeomP1P1_F_c
 262                     (t_nblist                    * gmx_restrict       nlist,
 263                      rvec                        * gmx_restrict          xx,
 264                      rvec                        * gmx_restrict          ff,
 265                      t_forcerec                  * gmx_restrict          fr,
 266                      t_mdatoms                   * gmx_restrict     mdatoms,
 267                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 268                      t_nrnb                      * gmx_restrict        nrnb)
 269 {
 270     int              i_shift_offset,i_coord_offset,j_coord_offset;
 271     int              j_index_start,j_index_end;
 272     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 273     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 274     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 275     real             *shiftvec,*fshift,*x,*f;
 276     int              vdwioffset0;
 277     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 278     int              vdwjidx0;
 279     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 280     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 281     real             velec,felec,velecsum,facel,crf,krf,krf2;
 282     real             *charge;
 283     int              nvdwtype;
 284     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 285     int              *vdwtype;
 286     real             *vdwparam;
 287
 288     x                = xx[0];
 289     f                = ff[0];
 290
 291     nri              = nlist->nri;
 292     iinr             = nlist->iinr;
 293     jindex           = nlist->jindex;
 294     jjnr             = nlist->jjnr;
 295     shiftidx         = nlist->shift;
 296     gid              = nlist->gid;
 297     shiftvec         = fr->shift_vec[0];
 298     fshift           = fr->fshift[0];
 299     facel            = fr->epsfac;
 300     charge           = mdatoms->chargeA;
 301     krf              = fr->ic->k_rf;
 302     krf2             = krf*2.0;
 303     crf              = fr->ic->c_rf;
 304     nvdwtype         = fr->ntype;
 305     vdwparam         = fr->nbfp;
 306     vdwtype          = mdatoms->typeA;
 307
 308     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 309     rcutoff          = fr->rcoulomb;
 310     rcutoff2         = rcutoff*rcutoff;
 311
 312     sh_vdw_invrcut6  = fr->ic->sh_invrc6;
 313     rvdw             = fr->rvdw;
 314
 315     outeriter        = 0;
 316     inneriter        = 0;
 317
 318     /* Start outer loop over neighborlists */
 319     for(iidx=0; iidx<nri; iidx++)
 320     {
 321         /* Load shift vector for this list */
 322         i_shift_offset   = DIM*shiftidx[iidx];
 323         shX              = shiftvec[i_shift_offset+XX];
 324         shY              = shiftvec[i_shift_offset+YY];
 325         shZ              = shiftvec[i_shift_offset+ZZ];
 326
 327         /* Load limits for loop over neighbors */
 328         j_index_start    = jindex[iidx];
 329         j_index_end      = jindex[iidx+1];
 330
 331         /* Get outer coordinate index */
 332         inr              = iinr[iidx];
 333         i_coord_offset   = DIM*inr;
 334
 335         /* Load i particle coords and add shift vector */
 336         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 337         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 338         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 339
 340         fix0             = 0.0;
 341         fiy0             = 0.0;
 342         fiz0             = 0.0;
 343
 344         /* Load parameters for i particles */
 345         iq0              = facel*charge[inr+0];
 346         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 347
 348         /* Start inner kernel loop */
 349         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 350         {
 351             /* Get j neighbor index, and coordinate index */
 352             jnr              = jjnr[jidx];
 353             j_coord_offset   = DIM*jnr;
 354
 355             /* load j atom coordinates */
 356             jx0              = x[j_coord_offset+DIM*0+XX];
 357             jy0              = x[j_coord_offset+DIM*0+YY];
 358             jz0              = x[j_coord_offset+DIM*0+ZZ];
 359
 360             /* Calculate displacement vector */
 361             dx00             = ix0 - jx0;
 362             dy00             = iy0 - jy0;
 363             dz00             = iz0 - jz0;
 364
 365             /* Calculate squared distance and things based on it */
 366             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 367
 368             rinv00           = gmx_invsqrt(rsq00);
 369
 370             rinvsq00         = rinv00*rinv00;
 371
 372             /* Load parameters for j particles */
 373             jq0              = charge[jnr+0];
 374             vdwjidx0         = 2*vdwtype[jnr+0];
 375
 376             /**************************
 377              * CALCULATE INTERACTIONS *
 378              **************************/
 379
 380             if (rsq00<rcutoff2)
 381             {
 382
 383             qq00             = iq0*jq0;
 384             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 385             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 386
 387             /* REACTION-FIELD ELECTROSTATICS */
 388             felec            = qq00*(rinv00*rinvsq00-krf2);
 389
 390             /* LENNARD-JONES DISPERSION/REPULSION */
 391
 392             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 393             fvdw             = (c12_00*rinvsix-c6_00)*rinvsix*rinvsq00;
 394
 395             fscal            = felec+fvdw;
 396
 397             /* Calculate temporary vectorial force */
 398             tx               = fscal*dx00;
 399             ty               = fscal*dy00;
 400             tz               = fscal*dz00;
 401
 402             /* Update vectorial force */
 403             fix0            += tx;
 404             fiy0            += ty;
 405             fiz0            += tz;
 406             f[j_coord_offset+DIM*0+XX] -= tx;
 407             f[j_coord_offset+DIM*0+YY] -= ty;
 408             f[j_coord_offset+DIM*0+ZZ] -= tz;
 409
 410             }
 411
 412             /* Inner loop uses 34 flops */
 413         }
 414         /* End of innermost loop */
 415
 416         tx = ty = tz = 0;
 417         f[i_coord_offset+DIM*0+XX] += fix0;
 418         f[i_coord_offset+DIM*0+YY] += fiy0;
 419         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 420         tx                         += fix0;
 421         ty                         += fiy0;
 422         tz                         += fiz0;
 423         fshift[i_shift_offset+XX]  += tx;
 424         fshift[i_shift_offset+YY]  += ty;
 425         fshift[i_shift_offset+ZZ]  += tz;
 426
 427         /* Increment number of inner iterations */
 428         inneriter                  += j_index_end - j_index_start;
 429
 430         /* Outer loop uses 13 flops */
 431     }
 432
 433     /* Increment number of outer iterations */
 434     outeriter        += nri;
 435
 436     /* Update outer/inner flops */
 437
 438     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*34);
 439 }