src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecEwSw_VdwBhamSw_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,
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  17  * Lesser General Public License for more details.
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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_ElecEwSw_VdwBhamSw_GeomP1P1_VF_c
  49  * Electrostatics interaction: Ewald
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecEwSw_VdwBhamSw_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     int              ewitab;
  82     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
  83     real             *ewtab;
  84     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  85
  86     x                = xx[0];
  87     f                = ff[0];
  88
  89     nri              = nlist->nri;
  90     iinr             = nlist->iinr;
  91     jindex           = nlist->jindex;
  92     jjnr             = nlist->jjnr;
  93     shiftidx         = nlist->shift;
  94     gid              = nlist->gid;
  95     shiftvec         = fr->shift_vec[0];
  96     fshift           = fr->fshift[0];
  97     facel            = fr->epsfac;
  98     charge           = mdatoms->chargeA;
  99     nvdwtype         = fr->ntype;
 100     vdwparam         = fr->nbfp;
 101     vdwtype          = mdatoms->typeA;
 102
 103     sh_ewald         = fr->ic->sh_ewald;
 104     ewtab            = fr->ic->tabq_coul_FDV0;
 105     ewtabscale       = fr->ic->tabq_scale;
 106     ewtabhalfspace   = 0.5/ewtabscale;
 107
 108     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 109     rcutoff          = fr->rcoulomb;
 110     rcutoff2         = rcutoff*rcutoff;
 111
 112     rswitch          = fr->rcoulomb_switch;
 113     /* Setup switch parameters */
 114     d                = rcutoff-rswitch;
 115     swV3             = -10.0/(d*d*d);
 116     swV4             =  15.0/(d*d*d*d);
 117     swV5             =  -6.0/(d*d*d*d*d);
 118     swF2             = -30.0/(d*d*d);
 119     swF3             =  60.0/(d*d*d*d);
 120     swF4             = -30.0/(d*d*d*d*d);
 121
 122     outeriter        = 0;
 123     inneriter        = 0;
 124
 125     /* Start outer loop over neighborlists */
 126     for(iidx=0; iidx<nri; iidx++)
 127     {
 128         /* Load shift vector for this list */
 129         i_shift_offset   = DIM*shiftidx[iidx];
 130         shX              = shiftvec[i_shift_offset+XX];
 131         shY              = shiftvec[i_shift_offset+YY];
 132         shZ              = shiftvec[i_shift_offset+ZZ];
 133
 134         /* Load limits for loop over neighbors */
 135         j_index_start    = jindex[iidx];
 136         j_index_end      = jindex[iidx+1];
 137
 138         /* Get outer coordinate index */
 139         inr              = iinr[iidx];
 140         i_coord_offset   = DIM*inr;
 141
 142         /* Load i particle coords and add shift vector */
 143         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 144         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 145         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 146
 147         fix0             = 0.0;
 148         fiy0             = 0.0;
 149         fiz0             = 0.0;
 150
 151         /* Load parameters for i particles */
 152         iq0              = facel*charge[inr+0];
 153         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 154
 155         /* Reset potential sums */
 156         velecsum         = 0.0;
 157         vvdwsum          = 0.0;
 158
 159         /* Start inner kernel loop */
 160         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 161         {
 162             /* Get j neighbor index, and coordinate index */
 163             jnr              = jjnr[jidx];
 164             j_coord_offset   = DIM*jnr;
 165
 166             /* load j atom coordinates */
 167             jx0              = x[j_coord_offset+DIM*0+XX];
 168             jy0              = x[j_coord_offset+DIM*0+YY];
 169             jz0              = x[j_coord_offset+DIM*0+ZZ];
 170
 171             /* Calculate displacement vector */
 172             dx00             = ix0 - jx0;
 173             dy00             = iy0 - jy0;
 174             dz00             = iz0 - jz0;
 175
 176             /* Calculate squared distance and things based on it */
 177             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 178
 179             rinv00           = gmx_invsqrt(rsq00);
 180
 181             rinvsq00         = rinv00*rinv00;
 182
 183             /* Load parameters for j particles */
 184             jq0              = charge[jnr+0];
 185             vdwjidx0         = 3*vdwtype[jnr+0];
 186
 187             /**************************
 188              * CALCULATE INTERACTIONS *
 189              **************************/
 190
 191             if (rsq00<rcutoff2)
 192             {
 193
 194             r00              = rsq00*rinv00;
 195
 196             qq00             = iq0*jq0;
 197             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 198             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 199             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 200
 201             /* EWALD ELECTROSTATICS */
 202
 203             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 204             ewrt             = r00*ewtabscale;
 205             ewitab           = ewrt;
 206             eweps            = ewrt-ewitab;
 207             ewitab           = 4*ewitab;
 208             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 209             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 210             felec            = qq00*rinv00*(rinvsq00-felec);
 211
 212             /* BUCKINGHAM DISPERSION/REPULSION */
 213             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 214             vvdw6            = c6_00*rinvsix;
 215             br               = cexp2_00*r00;
 216             vvdwexp          = cexp1_00*exp(-br);
 217             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 218             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 219
 220             d                = r00-rswitch;
 221             d                = (d>0.0) ? d : 0.0;
 222             d2               = d*d;
 223             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 224
 225             dsw              = d2*(swF2+d*(swF3+d*swF4));
 226
 227             /* Evaluate switch function */
 228             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 229             felec            = felec*sw - rinv00*velec*dsw;
 230             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 231             velec           *= sw;
 232             vvdw            *= sw;
 233
 234             /* Update potential sums from outer loop */
 235             velecsum        += velec;
 236             vvdwsum         += vvdw;
 237
 238             fscal            = felec+fvdw;
 239
 240             /* Calculate temporary vectorial force */
 241             tx               = fscal*dx00;
 242             ty               = fscal*dy00;
 243             tz               = fscal*dz00;
 244
 245             /* Update vectorial force */
 246             fix0            += tx;
 247             fiy0            += ty;
 248             fiz0            += tz;
 249             f[j_coord_offset+DIM*0+XX] -= tx;
 250             f[j_coord_offset+DIM*0+YY] -= ty;
 251             f[j_coord_offset+DIM*0+ZZ] -= tz;
 252
 253             }
 254
 255             /* Inner loop uses 101 flops */
 256         }
 257         /* End of innermost loop */
 258
 259         tx = ty = tz = 0;
 260         f[i_coord_offset+DIM*0+XX] += fix0;
 261         f[i_coord_offset+DIM*0+YY] += fiy0;
 262         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 263         tx                         += fix0;
 264         ty                         += fiy0;
 265         tz                         += fiz0;
 266         fshift[i_shift_offset+XX]  += tx;
 267         fshift[i_shift_offset+YY]  += ty;
 268         fshift[i_shift_offset+ZZ]  += tz;
 269
 270         ggid                        = gid[iidx];
 271         /* Update potential energies */
 272         kernel_data->energygrp_elec[ggid] += velecsum;
 273         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 274
 275         /* Increment number of inner iterations */
 276         inneriter                  += j_index_end - j_index_start;
 277
 278         /* Outer loop uses 15 flops */
 279     }
 280
 281     /* Increment number of outer iterations */
 282     outeriter        += nri;
 283
 284     /* Update outer/inner flops */
 285
 286     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_VF,outeriter*15 + inneriter*101);
 287 }
 288 /*
 289  * Gromacs nonbonded kernel:   nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1_F_c
 290  * Electrostatics interaction: Ewald
 291  * VdW interaction:            Buckingham
 292  * Geometry:                   Particle-Particle
 293  * Calculate force/pot:        Force
 294  */
 295 void
 296 nb_kernel_ElecEwSw_VdwBhamSw_GeomP1P1_F_c
 297                     (t_nblist                    * gmx_restrict       nlist,
 298                      rvec                        * gmx_restrict          xx,
 299                      rvec                        * gmx_restrict          ff,
 300                      t_forcerec                  * gmx_restrict          fr,
 301                      t_mdatoms                   * gmx_restrict     mdatoms,
 302                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 303                      t_nrnb                      * gmx_restrict        nrnb)
 304 {
 305     int              i_shift_offset,i_coord_offset,j_coord_offset;
 306     int              j_index_start,j_index_end;
 307     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 308     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 309     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 310     real             *shiftvec,*fshift,*x,*f;
 311     int              vdwioffset0;
 312     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 313     int              vdwjidx0;
 314     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 315     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 316     real             velec,felec,velecsum,facel,crf,krf,krf2;
 317     real             *charge;
 318     int              nvdwtype;
 319     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 320     int              *vdwtype;
 321     real             *vdwparam;
 322     int              ewitab;
 323     real             ewtabscale,eweps,sh_ewald,ewrt,ewtabhalfspace;
 324     real             *ewtab;
 325     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 326
 327     x                = xx[0];
 328     f                = ff[0];
 329
 330     nri              = nlist->nri;
 331     iinr             = nlist->iinr;
 332     jindex           = nlist->jindex;
 333     jjnr             = nlist->jjnr;
 334     shiftidx         = nlist->shift;
 335     gid              = nlist->gid;
 336     shiftvec         = fr->shift_vec[0];
 337     fshift           = fr->fshift[0];
 338     facel            = fr->epsfac;
 339     charge           = mdatoms->chargeA;
 340     nvdwtype         = fr->ntype;
 341     vdwparam         = fr->nbfp;
 342     vdwtype          = mdatoms->typeA;
 343
 344     sh_ewald         = fr->ic->sh_ewald;
 345     ewtab            = fr->ic->tabq_coul_FDV0;
 346     ewtabscale       = fr->ic->tabq_scale;
 347     ewtabhalfspace   = 0.5/ewtabscale;
 348
 349     /* When we use explicit cutoffs the value must be identical for elec and VdW, so use elec as an arbitrary choice */
 350     rcutoff          = fr->rcoulomb;
 351     rcutoff2         = rcutoff*rcutoff;
 352
 353     rswitch          = fr->rcoulomb_switch;
 354     /* Setup switch parameters */
 355     d                = rcutoff-rswitch;
 356     swV3             = -10.0/(d*d*d);
 357     swV4             =  15.0/(d*d*d*d);
 358     swV5             =  -6.0/(d*d*d*d*d);
 359     swF2             = -30.0/(d*d*d);
 360     swF3             =  60.0/(d*d*d*d);
 361     swF4             = -30.0/(d*d*d*d*d);
 362
 363     outeriter        = 0;
 364     inneriter        = 0;
 365
 366     /* Start outer loop over neighborlists */
 367     for(iidx=0; iidx<nri; iidx++)
 368     {
 369         /* Load shift vector for this list */
 370         i_shift_offset   = DIM*shiftidx[iidx];
 371         shX              = shiftvec[i_shift_offset+XX];
 372         shY              = shiftvec[i_shift_offset+YY];
 373         shZ              = shiftvec[i_shift_offset+ZZ];
 374
 375         /* Load limits for loop over neighbors */
 376         j_index_start    = jindex[iidx];
 377         j_index_end      = jindex[iidx+1];
 378
 379         /* Get outer coordinate index */
 380         inr              = iinr[iidx];
 381         i_coord_offset   = DIM*inr;
 382
 383         /* Load i particle coords and add shift vector */
 384         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 385         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 386         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 387
 388         fix0             = 0.0;
 389         fiy0             = 0.0;
 390         fiz0             = 0.0;
 391
 392         /* Load parameters for i particles */
 393         iq0              = facel*charge[inr+0];
 394         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 395
 396         /* Start inner kernel loop */
 397         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 398         {
 399             /* Get j neighbor index, and coordinate index */
 400             jnr              = jjnr[jidx];
 401             j_coord_offset   = DIM*jnr;
 402
 403             /* load j atom coordinates */
 404             jx0              = x[j_coord_offset+DIM*0+XX];
 405             jy0              = x[j_coord_offset+DIM*0+YY];
 406             jz0              = x[j_coord_offset+DIM*0+ZZ];
 407
 408             /* Calculate displacement vector */
 409             dx00             = ix0 - jx0;
 410             dy00             = iy0 - jy0;
 411             dz00             = iz0 - jz0;
 412
 413             /* Calculate squared distance and things based on it */
 414             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 415
 416             rinv00           = gmx_invsqrt(rsq00);
 417
 418             rinvsq00         = rinv00*rinv00;
 419
 420             /* Load parameters for j particles */
 421             jq0              = charge[jnr+0];
 422             vdwjidx0         = 3*vdwtype[jnr+0];
 423
 424             /**************************
 425              * CALCULATE INTERACTIONS *
 426              **************************/
 427
 428             if (rsq00<rcutoff2)
 429             {
 430
 431             r00              = rsq00*rinv00;
 432
 433             qq00             = iq0*jq0;
 434             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 435             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 436             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 437
 438             /* EWALD ELECTROSTATICS */
 439
 440             /* Calculate Ewald table index by multiplying r with scale and truncate to integer */
 441             ewrt             = r00*ewtabscale;
 442             ewitab           = ewrt;
 443             eweps            = ewrt-ewitab;
 444             ewitab           = 4*ewitab;
 445             felec            = ewtab[ewitab]+eweps*ewtab[ewitab+1];
 446             velec            = qq00*(rinv00-(ewtab[ewitab+2]-ewtabhalfspace*eweps*(ewtab[ewitab]+felec)));
 447             felec            = qq00*rinv00*(rinvsq00-felec);
 448
 449             /* BUCKINGHAM DISPERSION/REPULSION */
 450             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 451             vvdw6            = c6_00*rinvsix;
 452             br               = cexp2_00*r00;
 453             vvdwexp          = cexp1_00*exp(-br);
 454             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 455             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 456
 457             d                = r00-rswitch;
 458             d                = (d>0.0) ? d : 0.0;
 459             d2               = d*d;
 460             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 461
 462             dsw              = d2*(swF2+d*(swF3+d*swF4));
 463
 464             /* Evaluate switch function */
 465             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 466             felec            = felec*sw - rinv00*velec*dsw;
 467             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 468
 469             fscal            = felec+fvdw;
 470
 471             /* Calculate temporary vectorial force */
 472             tx               = fscal*dx00;
 473             ty               = fscal*dy00;
 474             tz               = fscal*dz00;
 475
 476             /* Update vectorial force */
 477             fix0            += tx;
 478             fiy0            += ty;
 479             fiz0            += tz;
 480             f[j_coord_offset+DIM*0+XX] -= tx;
 481             f[j_coord_offset+DIM*0+YY] -= ty;
 482             f[j_coord_offset+DIM*0+ZZ] -= tz;
 483
 484             }
 485
 486             /* Inner loop uses 97 flops */
 487         }
 488         /* End of innermost loop */
 489
 490         tx = ty = tz = 0;
 491         f[i_coord_offset+DIM*0+XX] += fix0;
 492         f[i_coord_offset+DIM*0+YY] += fiy0;
 493         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 494         tx                         += fix0;
 495         ty                         += fiy0;
 496         tz                         += fiz0;
 497         fshift[i_shift_offset+XX]  += tx;
 498         fshift[i_shift_offset+YY]  += ty;
 499         fshift[i_shift_offset+ZZ]  += tz;
 500
 501         /* Increment number of inner iterations */
 502         inneriter                  += j_index_end - j_index_start;
 503
 504         /* Outer loop uses 13 flops */
 505     }
 506
 507     /* Increment number of outer iterations */
 508     outeriter        += nri;
 509
 510     /* Update outer/inner flops */
 511
 512     inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_F,outeriter*13 + inneriter*97);
 513 }