src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_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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  34  */
  35 /*
  36  * Note: this file was generated by the GROMACS c kernel generator.
  37  */
  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43
  44 #include "../nb_kernel.h"
  45 #include "types/simple.h"
  46 #include "gromacs/math/vec.h"
  47 #include "nrnb.h"
  48
  49 /*
  50  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_VF_c
  51  * Electrostatics interaction: None
  52  * VdW interaction:            Buckingham
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwBhamSw_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     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     nvdwtype         = fr->ntype;
  95     vdwparam         = fr->nbfp;
  96     vdwtype          = mdatoms->typeA;
  97
  98     rcutoff          = fr->rvdw;
  99     rcutoff2         = rcutoff*rcutoff;
 100
 101     rswitch          = fr->rvdw_switch;
 102     /* Setup switch parameters */
 103     d                = rcutoff-rswitch;
 104     swV3             = -10.0/(d*d*d);
 105     swV4             =  15.0/(d*d*d*d);
 106     swV5             =  -6.0/(d*d*d*d*d);
 107     swF2             = -30.0/(d*d*d);
 108     swF3             =  60.0/(d*d*d*d);
 109     swF4             = -30.0/(d*d*d*d*d);
 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         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 142
 143         /* Reset potential sums */
 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             vdwjidx0         = 3*vdwtype[jnr+0];
 172
 173             /**************************
 174              * CALCULATE INTERACTIONS *
 175              **************************/
 176
 177             if (rsq00<rcutoff2)
 178             {
 179
 180             r00              = rsq00*rinv00;
 181
 182             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 183             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 184             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 185
 186             /* BUCKINGHAM DISPERSION/REPULSION */
 187             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 188             vvdw6            = c6_00*rinvsix;
 189             br               = cexp2_00*r00;
 190             vvdwexp          = cexp1_00*exp(-br);
 191             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 192             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 193
 194             d                = r00-rswitch;
 195             d                = (d>0.0) ? d : 0.0;
 196             d2               = d*d;
 197             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 198
 199             dsw              = d2*(swF2+d*(swF3+d*swF4));
 200
 201             /* Evaluate switch function */
 202             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 203             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 204             vvdw            *= sw;
 205
 206             /* Update potential sums from outer loop */
 207             vvdwsum         += vvdw;
 208
 209             fscal            = fvdw;
 210
 211             /* Calculate temporary vectorial force */
 212             tx               = fscal*dx00;
 213             ty               = fscal*dy00;
 214             tz               = fscal*dz00;
 215
 216             /* Update vectorial force */
 217             fix0            += tx;
 218             fiy0            += ty;
 219             fiz0            += tz;
 220             f[j_coord_offset+DIM*0+XX] -= tx;
 221             f[j_coord_offset+DIM*0+YY] -= ty;
 222             f[j_coord_offset+DIM*0+ZZ] -= tz;
 223
 224             }
 225
 226             /* Inner loop uses 79 flops */
 227         }
 228         /* End of innermost loop */
 229
 230         tx = ty = tz = 0;
 231         f[i_coord_offset+DIM*0+XX] += fix0;
 232         f[i_coord_offset+DIM*0+YY] += fiy0;
 233         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 234         tx                         += fix0;
 235         ty                         += fiy0;
 236         tz                         += fiz0;
 237         fshift[i_shift_offset+XX]  += tx;
 238         fshift[i_shift_offset+YY]  += ty;
 239         fshift[i_shift_offset+ZZ]  += tz;
 240
 241         ggid                        = gid[iidx];
 242         /* Update potential energies */
 243         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 244
 245         /* Increment number of inner iterations */
 246         inneriter                  += j_index_end - j_index_start;
 247
 248         /* Outer loop uses 13 flops */
 249     }
 250
 251     /* Increment number of outer iterations */
 252     outeriter        += nri;
 253
 254     /* Update outer/inner flops */
 255
 256     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*79);
 257 }
 258 /*
 259  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c
 260  * Electrostatics interaction: None
 261  * VdW interaction:            Buckingham
 262  * Geometry:                   Particle-Particle
 263  * Calculate force/pot:        Force
 264  */
 265 void
 266 nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c
 267                     (t_nblist                    * gmx_restrict       nlist,
 268                      rvec                        * gmx_restrict          xx,
 269                      rvec                        * gmx_restrict          ff,
 270                      t_forcerec                  * gmx_restrict          fr,
 271                      t_mdatoms                   * gmx_restrict     mdatoms,
 272                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 273                      t_nrnb                      * gmx_restrict        nrnb)
 274 {
 275     int              i_shift_offset,i_coord_offset,j_coord_offset;
 276     int              j_index_start,j_index_end;
 277     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 278     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 279     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 280     real             *shiftvec,*fshift,*x,*f;
 281     int              vdwioffset0;
 282     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 283     int              vdwjidx0;
 284     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 285     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 286     int              nvdwtype;
 287     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 288     int              *vdwtype;
 289     real             *vdwparam;
 290     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 291
 292     x                = xx[0];
 293     f                = ff[0];
 294
 295     nri              = nlist->nri;
 296     iinr             = nlist->iinr;
 297     jindex           = nlist->jindex;
 298     jjnr             = nlist->jjnr;
 299     shiftidx         = nlist->shift;
 300     gid              = nlist->gid;
 301     shiftvec         = fr->shift_vec[0];
 302     fshift           = fr->fshift[0];
 303     nvdwtype         = fr->ntype;
 304     vdwparam         = fr->nbfp;
 305     vdwtype          = mdatoms->typeA;
 306
 307     rcutoff          = fr->rvdw;
 308     rcutoff2         = rcutoff*rcutoff;
 309
 310     rswitch          = fr->rvdw_switch;
 311     /* Setup switch parameters */
 312     d                = rcutoff-rswitch;
 313     swV3             = -10.0/(d*d*d);
 314     swV4             =  15.0/(d*d*d*d);
 315     swV5             =  -6.0/(d*d*d*d*d);
 316     swF2             = -30.0/(d*d*d);
 317     swF3             =  60.0/(d*d*d*d);
 318     swF4             = -30.0/(d*d*d*d*d);
 319
 320     outeriter        = 0;
 321     inneriter        = 0;
 322
 323     /* Start outer loop over neighborlists */
 324     for(iidx=0; iidx<nri; iidx++)
 325     {
 326         /* Load shift vector for this list */
 327         i_shift_offset   = DIM*shiftidx[iidx];
 328         shX              = shiftvec[i_shift_offset+XX];
 329         shY              = shiftvec[i_shift_offset+YY];
 330         shZ              = shiftvec[i_shift_offset+ZZ];
 331
 332         /* Load limits for loop over neighbors */
 333         j_index_start    = jindex[iidx];
 334         j_index_end      = jindex[iidx+1];
 335
 336         /* Get outer coordinate index */
 337         inr              = iinr[iidx];
 338         i_coord_offset   = DIM*inr;
 339
 340         /* Load i particle coords and add shift vector */
 341         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 342         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 343         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 344
 345         fix0             = 0.0;
 346         fiy0             = 0.0;
 347         fiz0             = 0.0;
 348
 349         /* Load parameters for i particles */
 350         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 351
 352         /* Start inner kernel loop */
 353         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 354         {
 355             /* Get j neighbor index, and coordinate index */
 356             jnr              = jjnr[jidx];
 357             j_coord_offset   = DIM*jnr;
 358
 359             /* load j atom coordinates */
 360             jx0              = x[j_coord_offset+DIM*0+XX];
 361             jy0              = x[j_coord_offset+DIM*0+YY];
 362             jz0              = x[j_coord_offset+DIM*0+ZZ];
 363
 364             /* Calculate displacement vector */
 365             dx00             = ix0 - jx0;
 366             dy00             = iy0 - jy0;
 367             dz00             = iz0 - jz0;
 368
 369             /* Calculate squared distance and things based on it */
 370             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 371
 372             rinv00           = gmx_invsqrt(rsq00);
 373
 374             rinvsq00         = rinv00*rinv00;
 375
 376             /* Load parameters for j particles */
 377             vdwjidx0         = 3*vdwtype[jnr+0];
 378
 379             /**************************
 380              * CALCULATE INTERACTIONS *
 381              **************************/
 382
 383             if (rsq00<rcutoff2)
 384             {
 385
 386             r00              = rsq00*rinv00;
 387
 388             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 389             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 390             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 391
 392             /* BUCKINGHAM DISPERSION/REPULSION */
 393             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 394             vvdw6            = c6_00*rinvsix;
 395             br               = cexp2_00*r00;
 396             vvdwexp          = cexp1_00*exp(-br);
 397             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 398             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 399
 400             d                = r00-rswitch;
 401             d                = (d>0.0) ? d : 0.0;
 402             d2               = d*d;
 403             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 404
 405             dsw              = d2*(swF2+d*(swF3+d*swF4));
 406
 407             /* Evaluate switch function */
 408             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 409             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 410
 411             fscal            = fvdw;
 412
 413             /* Calculate temporary vectorial force */
 414             tx               = fscal*dx00;
 415             ty               = fscal*dy00;
 416             tz               = fscal*dz00;
 417
 418             /* Update vectorial force */
 419             fix0            += tx;
 420             fiy0            += ty;
 421             fiz0            += tz;
 422             f[j_coord_offset+DIM*0+XX] -= tx;
 423             f[j_coord_offset+DIM*0+YY] -= ty;
 424             f[j_coord_offset+DIM*0+ZZ] -= tz;
 425
 426             }
 427
 428             /* Inner loop uses 77 flops */
 429         }
 430         /* End of innermost loop */
 431
 432         tx = ty = tz = 0;
 433         f[i_coord_offset+DIM*0+XX] += fix0;
 434         f[i_coord_offset+DIM*0+YY] += fiy0;
 435         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 436         tx                         += fix0;
 437         ty                         += fiy0;
 438         tz                         += fiz0;
 439         fshift[i_shift_offset+XX]  += tx;
 440         fshift[i_shift_offset+YY]  += ty;
 441         fshift[i_shift_offset+ZZ]  += tz;
 442
 443         /* Increment number of inner iterations */
 444         inneriter                  += j_index_end - j_index_start;
 445
 446         /* Outer loop uses 12 flops */
 447     }
 448
 449     /* Increment number of outer iterations */
 450     outeriter        += nri;
 451
 452     /* Update outer/inner flops */
 453
 454     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*77);
 455 }