src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecRFCut_VdwLJSw_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  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  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_VdwLJSw_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_VdwLJSw_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     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  82
  83     x                = xx[0];
  84     f                = ff[0];
  85
  86     nri              = nlist->nri;
  87     iinr             = nlist->iinr;
  88     jindex           = nlist->jindex;
  89     jjnr             = nlist->jjnr;
  90     shiftidx         = nlist->shift;
  91     gid              = nlist->gid;
  92     shiftvec         = fr->shift_vec[0];
  93     fshift           = fr->fshift[0];
  94     facel            = fr->epsfac;
  95     charge           = mdatoms->chargeA;
  96     krf              = fr->ic->k_rf;
  97     krf2             = krf*2.0;
  98     crf              = fr->ic->c_rf;
  99     nvdwtype         = fr->ntype;
 100     vdwparam         = fr->nbfp;
 101     vdwtype          = mdatoms->typeA;
 102
 103     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 104     rcutoff          = fr->rcoulomb;
 105     rcutoff2         = rcutoff*rcutoff;
 106
 107     rswitch          = fr->rvdw_switch;
 108     /* Setup switch parameters */
 109     d                = rcutoff-rswitch;
 110     swV3             = -10.0/(d*d*d);
 111     swV4             =  15.0/(d*d*d*d);
 112     swV5             =  -6.0/(d*d*d*d*d);
 113     swF2             = -30.0/(d*d*d);
 114     swF3             =  60.0/(d*d*d*d);
 115     swF4             = -30.0/(d*d*d*d*d);
 116
 117     outeriter        = 0;
 118     inneriter        = 0;
 119
 120     /* Start outer loop over neighborlists */
 121     for(iidx=0; iidx<nri; iidx++)
 122     {
 123         /* Load shift vector for this list */
 124         i_shift_offset   = DIM*shiftidx[iidx];
 125         shX              = shiftvec[i_shift_offset+XX];
 126         shY              = shiftvec[i_shift_offset+YY];
 127         shZ              = shiftvec[i_shift_offset+ZZ];
 128
 129         /* Load limits for loop over neighbors */
 130         j_index_start    = jindex[iidx];
 131         j_index_end      = jindex[iidx+1];
 132
 133         /* Get outer coordinate index */
 134         inr              = iinr[iidx];
 135         i_coord_offset   = DIM*inr;
 136
 137         /* Load i particle coords and add shift vector */
 138         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 139         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 140         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 141
 142         fix0             = 0.0;
 143         fiy0             = 0.0;
 144         fiz0             = 0.0;
 145
 146         /* Load parameters for i particles */
 147         iq0              = facel*charge[inr+0];
 148         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 149
 150         /* Reset potential sums */
 151         velecsum         = 0.0;
 152         vvdwsum          = 0.0;
 153
 154         /* Start inner kernel loop */
 155         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 156         {
 157             /* Get j neighbor index, and coordinate index */
 158             jnr              = jjnr[jidx];
 159             j_coord_offset   = DIM*jnr;
 160
 161             /* load j atom coordinates */
 162             jx0              = x[j_coord_offset+DIM*0+XX];
 163             jy0              = x[j_coord_offset+DIM*0+YY];
 164             jz0              = x[j_coord_offset+DIM*0+ZZ];
 165
 166             /* Calculate displacement vector */
 167             dx00             = ix0 - jx0;
 168             dy00             = iy0 - jy0;
 169             dz00             = iz0 - jz0;
 170
 171             /* Calculate squared distance and things based on it */
 172             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 173
 174             rinv00           = gmx_invsqrt(rsq00);
 175
 176             rinvsq00         = rinv00*rinv00;
 177
 178             /* Load parameters for j particles */
 179             jq0              = charge[jnr+0];
 180             vdwjidx0         = 2*vdwtype[jnr+0];
 181
 182             /**************************
 183              * CALCULATE INTERACTIONS *
 184              **************************/
 185
 186             if (rsq00<rcutoff2)
 187             {
 188
 189             r00              = rsq00*rinv00;
 190
 191             qq00             = iq0*jq0;
 192             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 193             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 194
 195             /* REACTION-FIELD ELECTROSTATICS */
 196             velec            = qq00*(rinv00+krf*rsq00-crf);
 197             felec            = qq00*(rinv00*rinvsq00-krf2);
 198
 199             /* LENNARD-JONES DISPERSION/REPULSION */
 200
 201             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 202             vvdw6            = c6_00*rinvsix;
 203             vvdw12           = c12_00*rinvsix*rinvsix;
 204             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 205             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 206
 207             d                = r00-rswitch;
 208             d                = (d>0.0) ? d : 0.0;
 209             d2               = d*d;
 210             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 211
 212             dsw              = d2*(swF2+d*(swF3+d*swF4));
 213
 214             /* Evaluate switch function */
 215             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 216             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 217             vvdw            *= sw;
 218
 219             /* Update potential sums from outer loop */
 220             velecsum        += velec;
 221             vvdwsum         += vvdw;
 222
 223             fscal            = felec+fvdw;
 224
 225             /* Calculate temporary vectorial force */
 226             tx               = fscal*dx00;
 227             ty               = fscal*dy00;
 228             tz               = fscal*dz00;
 229
 230             /* Update vectorial force */
 231             fix0            += tx;
 232             fiy0            += ty;
 233             fiz0            += tz;
 234             f[j_coord_offset+DIM*0+XX] -= tx;
 235             f[j_coord_offset+DIM*0+YY] -= ty;
 236             f[j_coord_offset+DIM*0+ZZ] -= tz;
 237
 238             }
 239
 240             /* Inner loop uses 63 flops */
 241         }
 242         /* End of innermost loop */
 243
 244         tx = ty = tz = 0;
 245         f[i_coord_offset+DIM*0+XX] += fix0;
 246         f[i_coord_offset+DIM*0+YY] += fiy0;
 247         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 248         tx                         += fix0;
 249         ty                         += fiy0;
 250         tz                         += fiz0;
 251         fshift[i_shift_offset+XX]  += tx;
 252         fshift[i_shift_offset+YY]  += ty;
 253         fshift[i_shift_offset+ZZ]  += tz;
 254
 255         ggid                        = gid[iidx];
 256         /* Update potential energies */
 257         kernel_data->energygrp_elec[ggid] += velecsum;
 258         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 259
 260         /* Increment number of inner iterations */
 261         inneriter                  += j_index_end - j_index_start;
 262
 263         /* Outer loop uses 15 flops */
 264     }
 265
 266     /* Increment number of outer iterations */
 267     outeriter        += nri;
 268
 269     /* Update outer/inner flops */
 270
 271     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*63);
 272 }
 273 /*
 274  * Gromacs nonbonded kernel:   nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_c
 275  * Electrostatics interaction: ReactionField
 276  * VdW interaction:            LennardJones
 277  * Geometry:                   Particle-Particle
 278  * Calculate force/pot:        Force
 279  */
 280 void
 281 nb_kernel_ElecRFCut_VdwLJSw_GeomP1P1_F_c
 282                     (t_nblist                    * gmx_restrict       nlist,
 283                      rvec                        * gmx_restrict          xx,
 284                      rvec                        * gmx_restrict          ff,
 285                      t_forcerec                  * gmx_restrict          fr,
 286                      t_mdatoms                   * gmx_restrict     mdatoms,
 287                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 288                      t_nrnb                      * gmx_restrict        nrnb)
 289 {
 290     int              i_shift_offset,i_coord_offset,j_coord_offset;
 291     int              j_index_start,j_index_end;
 292     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 293     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 294     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 295     real             *shiftvec,*fshift,*x,*f;
 296     int              vdwioffset0;
 297     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 298     int              vdwjidx0;
 299     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 300     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 301     real             velec,felec,velecsum,facel,crf,krf,krf2;
 302     real             *charge;
 303     int              nvdwtype;
 304     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 305     int              *vdwtype;
 306     real             *vdwparam;
 307     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 308
 309     x                = xx[0];
 310     f                = ff[0];
 311
 312     nri              = nlist->nri;
 313     iinr             = nlist->iinr;
 314     jindex           = nlist->jindex;
 315     jjnr             = nlist->jjnr;
 316     shiftidx         = nlist->shift;
 317     gid              = nlist->gid;
 318     shiftvec         = fr->shift_vec[0];
 319     fshift           = fr->fshift[0];
 320     facel            = fr->epsfac;
 321     charge           = mdatoms->chargeA;
 322     krf              = fr->ic->k_rf;
 323     krf2             = krf*2.0;
 324     crf              = fr->ic->c_rf;
 325     nvdwtype         = fr->ntype;
 326     vdwparam         = fr->nbfp;
 327     vdwtype          = mdatoms->typeA;
 328
 329     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 330     rcutoff          = fr->rcoulomb;
 331     rcutoff2         = rcutoff*rcutoff;
 332
 333     rswitch          = fr->rvdw_switch;
 334     /* Setup switch parameters */
 335     d                = rcutoff-rswitch;
 336     swV3             = -10.0/(d*d*d);
 337     swV4             =  15.0/(d*d*d*d);
 338     swV5             =  -6.0/(d*d*d*d*d);
 339     swF2             = -30.0/(d*d*d);
 340     swF3             =  60.0/(d*d*d*d);
 341     swF4             = -30.0/(d*d*d*d*d);
 342
 343     outeriter        = 0;
 344     inneriter        = 0;
 345
 346     /* Start outer loop over neighborlists */
 347     for(iidx=0; iidx<nri; iidx++)
 348     {
 349         /* Load shift vector for this list */
 350         i_shift_offset   = DIM*shiftidx[iidx];
 351         shX              = shiftvec[i_shift_offset+XX];
 352         shY              = shiftvec[i_shift_offset+YY];
 353         shZ              = shiftvec[i_shift_offset+ZZ];
 354
 355         /* Load limits for loop over neighbors */
 356         j_index_start    = jindex[iidx];
 357         j_index_end      = jindex[iidx+1];
 358
 359         /* Get outer coordinate index */
 360         inr              = iinr[iidx];
 361         i_coord_offset   = DIM*inr;
 362
 363         /* Load i particle coords and add shift vector */
 364         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 365         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 366         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 367
 368         fix0             = 0.0;
 369         fiy0             = 0.0;
 370         fiz0             = 0.0;
 371
 372         /* Load parameters for i particles */
 373         iq0              = facel*charge[inr+0];
 374         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 375
 376         /* Start inner kernel loop */
 377         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 378         {
 379             /* Get j neighbor index, and coordinate index */
 380             jnr              = jjnr[jidx];
 381             j_coord_offset   = DIM*jnr;
 382
 383             /* load j atom coordinates */
 384             jx0              = x[j_coord_offset+DIM*0+XX];
 385             jy0              = x[j_coord_offset+DIM*0+YY];
 386             jz0              = x[j_coord_offset+DIM*0+ZZ];
 387
 388             /* Calculate displacement vector */
 389             dx00             = ix0 - jx0;
 390             dy00             = iy0 - jy0;
 391             dz00             = iz0 - jz0;
 392
 393             /* Calculate squared distance and things based on it */
 394             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 395
 396             rinv00           = gmx_invsqrt(rsq00);
 397
 398             rinvsq00         = rinv00*rinv00;
 399
 400             /* Load parameters for j particles */
 401             jq0              = charge[jnr+0];
 402             vdwjidx0         = 2*vdwtype[jnr+0];
 403
 404             /**************************
 405              * CALCULATE INTERACTIONS *
 406              **************************/
 407
 408             if (rsq00<rcutoff2)
 409             {
 410
 411             r00              = rsq00*rinv00;
 412
 413             qq00             = iq0*jq0;
 414             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 415             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 416
 417             /* REACTION-FIELD ELECTROSTATICS */
 418             felec            = qq00*(rinv00*rinvsq00-krf2);
 419
 420             /* LENNARD-JONES DISPERSION/REPULSION */
 421
 422             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 423             vvdw6            = c6_00*rinvsix;
 424             vvdw12           = c12_00*rinvsix*rinvsix;
 425             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 426             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 427
 428             d                = r00-rswitch;
 429             d                = (d>0.0) ? d : 0.0;
 430             d2               = d*d;
 431             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 432
 433             dsw              = d2*(swF2+d*(swF3+d*swF4));
 434
 435             /* Evaluate switch function */
 436             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 437             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 438
 439             fscal            = felec+fvdw;
 440
 441             /* Calculate temporary vectorial force */
 442             tx               = fscal*dx00;
 443             ty               = fscal*dy00;
 444             tz               = fscal*dz00;
 445
 446             /* Update vectorial force */
 447             fix0            += tx;
 448             fiy0            += ty;
 449             fiz0            += tz;
 450             f[j_coord_offset+DIM*0+XX] -= tx;
 451             f[j_coord_offset+DIM*0+YY] -= ty;
 452             f[j_coord_offset+DIM*0+ZZ] -= tz;
 453
 454             }
 455
 456             /* Inner loop uses 56 flops */
 457         }
 458         /* End of innermost loop */
 459
 460         tx = ty = tz = 0;
 461         f[i_coord_offset+DIM*0+XX] += fix0;
 462         f[i_coord_offset+DIM*0+YY] += fiy0;
 463         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 464         tx                         += fix0;
 465         ty                         += fiy0;
 466         tz                         += fiz0;
 467         fshift[i_shift_offset+XX]  += tx;
 468         fshift[i_shift_offset+YY]  += ty;
 469         fshift[i_shift_offset+ZZ]  += tz;
 470
 471         /* Increment number of inner iterations */
 472         inneriter                  += j_index_end - j_index_start;
 473
 474         /* Outer loop uses 13 flops */
 475     }
 476
 477     /* Increment number of outer iterations */
 478     outeriter        += nri;
 479
 480     /* Update outer/inner flops */
 481
 482     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*56);
 483 }