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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  17  * Lesser General Public License for more details.
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  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 "types/simple.h"
  44 #include "gromacs/math/vec.h"
  45 #include "nrnb.h"
  46
  47 /*
  48  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_VF_c
  49  * Electrostatics interaction: None
  50  * VdW interaction:            Buckingham
  51  * Geometry:                   Particle-Particle
  52  * Calculate force/pot:        PotentialAndForce
  53  */
  54 void
  55 nb_kernel_ElecNone_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     int              nvdwtype;
  76     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  77     int              *vdwtype;
  78     real             *vdwparam;
  79     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  80
  81     x                = xx[0];
  82     f                = ff[0];
  83
  84     nri              = nlist->nri;
  85     iinr             = nlist->iinr;
  86     jindex           = nlist->jindex;
  87     jjnr             = nlist->jjnr;
  88     shiftidx         = nlist->shift;
  89     gid              = nlist->gid;
  90     shiftvec         = fr->shift_vec[0];
  91     fshift           = fr->fshift[0];
  92     nvdwtype         = fr->ntype;
  93     vdwparam         = fr->nbfp;
  94     vdwtype          = mdatoms->typeA;
  95
  96     rcutoff          = fr->rvdw;
  97     rcutoff2         = rcutoff*rcutoff;
  98
  99     rswitch          = fr->rvdw_switch;
 100     /* Setup switch parameters */
 101     d                = rcutoff-rswitch;
 102     swV3             = -10.0/(d*d*d);
 103     swV4             =  15.0/(d*d*d*d);
 104     swV5             =  -6.0/(d*d*d*d*d);
 105     swF2             = -30.0/(d*d*d);
 106     swF3             =  60.0/(d*d*d*d);
 107     swF4             = -30.0/(d*d*d*d*d);
 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         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 140
 141         /* Reset potential sums */
 142         vvdwsum          = 0.0;
 143
 144         /* Start inner kernel loop */
 145         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 146         {
 147             /* Get j neighbor index, and coordinate index */
 148             jnr              = jjnr[jidx];
 149             j_coord_offset   = DIM*jnr;
 150
 151             /* load j atom coordinates */
 152             jx0              = x[j_coord_offset+DIM*0+XX];
 153             jy0              = x[j_coord_offset+DIM*0+YY];
 154             jz0              = x[j_coord_offset+DIM*0+ZZ];
 155
 156             /* Calculate displacement vector */
 157             dx00             = ix0 - jx0;
 158             dy00             = iy0 - jy0;
 159             dz00             = iz0 - jz0;
 160
 161             /* Calculate squared distance and things based on it */
 162             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 163
 164             rinv00           = gmx_invsqrt(rsq00);
 165
 166             rinvsq00         = rinv00*rinv00;
 167
 168             /* Load parameters for j particles */
 169             vdwjidx0         = 3*vdwtype[jnr+0];
 170
 171             /**************************
 172              * CALCULATE INTERACTIONS *
 173              **************************/
 174
 175             if (rsq00<rcutoff2)
 176             {
 177
 178             r00              = rsq00*rinv00;
 179
 180             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 181             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 182             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 183
 184             /* BUCKINGHAM DISPERSION/REPULSION */
 185             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 186             vvdw6            = c6_00*rinvsix;
 187             br               = cexp2_00*r00;
 188             vvdwexp          = cexp1_00*exp(-br);
 189             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 190             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 191
 192             d                = r00-rswitch;
 193             d                = (d>0.0) ? d : 0.0;
 194             d2               = d*d;
 195             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 196
 197             dsw              = d2*(swF2+d*(swF3+d*swF4));
 198
 199             /* Evaluate switch function */
 200             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 201             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 202             vvdw            *= sw;
 203
 204             /* Update potential sums from outer loop */
 205             vvdwsum         += vvdw;
 206
 207             fscal            = fvdw;
 208
 209             /* Calculate temporary vectorial force */
 210             tx               = fscal*dx00;
 211             ty               = fscal*dy00;
 212             tz               = fscal*dz00;
 213
 214             /* Update vectorial force */
 215             fix0            += tx;
 216             fiy0            += ty;
 217             fiz0            += tz;
 218             f[j_coord_offset+DIM*0+XX] -= tx;
 219             f[j_coord_offset+DIM*0+YY] -= ty;
 220             f[j_coord_offset+DIM*0+ZZ] -= tz;
 221
 222             }
 223
 224             /* Inner loop uses 79 flops */
 225         }
 226         /* End of innermost loop */
 227
 228         tx = ty = tz = 0;
 229         f[i_coord_offset+DIM*0+XX] += fix0;
 230         f[i_coord_offset+DIM*0+YY] += fiy0;
 231         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 232         tx                         += fix0;
 233         ty                         += fiy0;
 234         tz                         += fiz0;
 235         fshift[i_shift_offset+XX]  += tx;
 236         fshift[i_shift_offset+YY]  += ty;
 237         fshift[i_shift_offset+ZZ]  += tz;
 238
 239         ggid                        = gid[iidx];
 240         /* Update potential energies */
 241         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 242
 243         /* Increment number of inner iterations */
 244         inneriter                  += j_index_end - j_index_start;
 245
 246         /* Outer loop uses 13 flops */
 247     }
 248
 249     /* Increment number of outer iterations */
 250     outeriter        += nri;
 251
 252     /* Update outer/inner flops */
 253
 254     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*79);
 255 }
 256 /*
 257  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c
 258  * Electrostatics interaction: None
 259  * VdW interaction:            Buckingham
 260  * Geometry:                   Particle-Particle
 261  * Calculate force/pot:        Force
 262  */
 263 void
 264 nb_kernel_ElecNone_VdwBhamSw_GeomP1P1_F_c
 265                     (t_nblist                    * gmx_restrict       nlist,
 266                      rvec                        * gmx_restrict          xx,
 267                      rvec                        * gmx_restrict          ff,
 268                      t_forcerec                  * gmx_restrict          fr,
 269                      t_mdatoms                   * gmx_restrict     mdatoms,
 270                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 271                      t_nrnb                      * gmx_restrict        nrnb)
 272 {
 273     int              i_shift_offset,i_coord_offset,j_coord_offset;
 274     int              j_index_start,j_index_end;
 275     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 276     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 277     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 278     real             *shiftvec,*fshift,*x,*f;
 279     int              vdwioffset0;
 280     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 281     int              vdwjidx0;
 282     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 283     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 284     int              nvdwtype;
 285     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 286     int              *vdwtype;
 287     real             *vdwparam;
 288     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 289
 290     x                = xx[0];
 291     f                = ff[0];
 292
 293     nri              = nlist->nri;
 294     iinr             = nlist->iinr;
 295     jindex           = nlist->jindex;
 296     jjnr             = nlist->jjnr;
 297     shiftidx         = nlist->shift;
 298     gid              = nlist->gid;
 299     shiftvec         = fr->shift_vec[0];
 300     fshift           = fr->fshift[0];
 301     nvdwtype         = fr->ntype;
 302     vdwparam         = fr->nbfp;
 303     vdwtype          = mdatoms->typeA;
 304
 305     rcutoff          = fr->rvdw;
 306     rcutoff2         = rcutoff*rcutoff;
 307
 308     rswitch          = fr->rvdw_switch;
 309     /* Setup switch parameters */
 310     d                = rcutoff-rswitch;
 311     swV3             = -10.0/(d*d*d);
 312     swV4             =  15.0/(d*d*d*d);
 313     swV5             =  -6.0/(d*d*d*d*d);
 314     swF2             = -30.0/(d*d*d);
 315     swF3             =  60.0/(d*d*d*d);
 316     swF4             = -30.0/(d*d*d*d*d);
 317
 318     outeriter        = 0;
 319     inneriter        = 0;
 320
 321     /* Start outer loop over neighborlists */
 322     for(iidx=0; iidx<nri; iidx++)
 323     {
 324         /* Load shift vector for this list */
 325         i_shift_offset   = DIM*shiftidx[iidx];
 326         shX              = shiftvec[i_shift_offset+XX];
 327         shY              = shiftvec[i_shift_offset+YY];
 328         shZ              = shiftvec[i_shift_offset+ZZ];
 329
 330         /* Load limits for loop over neighbors */
 331         j_index_start    = jindex[iidx];
 332         j_index_end      = jindex[iidx+1];
 333
 334         /* Get outer coordinate index */
 335         inr              = iinr[iidx];
 336         i_coord_offset   = DIM*inr;
 337
 338         /* Load i particle coords and add shift vector */
 339         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 340         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 341         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 342
 343         fix0             = 0.0;
 344         fiy0             = 0.0;
 345         fiz0             = 0.0;
 346
 347         /* Load parameters for i particles */
 348         vdwioffset0      = 3*nvdwtype*vdwtype[inr+0];
 349
 350         /* Start inner kernel loop */
 351         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 352         {
 353             /* Get j neighbor index, and coordinate index */
 354             jnr              = jjnr[jidx];
 355             j_coord_offset   = DIM*jnr;
 356
 357             /* load j atom coordinates */
 358             jx0              = x[j_coord_offset+DIM*0+XX];
 359             jy0              = x[j_coord_offset+DIM*0+YY];
 360             jz0              = x[j_coord_offset+DIM*0+ZZ];
 361
 362             /* Calculate displacement vector */
 363             dx00             = ix0 - jx0;
 364             dy00             = iy0 - jy0;
 365             dz00             = iz0 - jz0;
 366
 367             /* Calculate squared distance and things based on it */
 368             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 369
 370             rinv00           = gmx_invsqrt(rsq00);
 371
 372             rinvsq00         = rinv00*rinv00;
 373
 374             /* Load parameters for j particles */
 375             vdwjidx0         = 3*vdwtype[jnr+0];
 376
 377             /**************************
 378              * CALCULATE INTERACTIONS *
 379              **************************/
 380
 381             if (rsq00<rcutoff2)
 382             {
 383
 384             r00              = rsq00*rinv00;
 385
 386             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 387             cexp1_00         = vdwparam[vdwioffset0+vdwjidx0+1];
 388             cexp2_00         = vdwparam[vdwioffset0+vdwjidx0+2];
 389
 390             /* BUCKINGHAM DISPERSION/REPULSION */
 391             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 392             vvdw6            = c6_00*rinvsix;
 393             br               = cexp2_00*r00;
 394             vvdwexp          = cexp1_00*exp(-br);
 395             vvdw             = vvdwexp - vvdw6*(1.0/6.0);
 396             fvdw             = (br*vvdwexp-vvdw6)*rinvsq00;
 397
 398             d                = r00-rswitch;
 399             d                = (d>0.0) ? d : 0.0;
 400             d2               = d*d;
 401             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 402
 403             dsw              = d2*(swF2+d*(swF3+d*swF4));
 404
 405             /* Evaluate switch function */
 406             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 407             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 408
 409             fscal            = fvdw;
 410
 411             /* Calculate temporary vectorial force */
 412             tx               = fscal*dx00;
 413             ty               = fscal*dy00;
 414             tz               = fscal*dz00;
 415
 416             /* Update vectorial force */
 417             fix0            += tx;
 418             fiy0            += ty;
 419             fiz0            += tz;
 420             f[j_coord_offset+DIM*0+XX] -= tx;
 421             f[j_coord_offset+DIM*0+YY] -= ty;
 422             f[j_coord_offset+DIM*0+ZZ] -= tz;
 423
 424             }
 425
 426             /* Inner loop uses 77 flops */
 427         }
 428         /* End of innermost loop */
 429
 430         tx = ty = tz = 0;
 431         f[i_coord_offset+DIM*0+XX] += fix0;
 432         f[i_coord_offset+DIM*0+YY] += fiy0;
 433         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 434         tx                         += fix0;
 435         ty                         += fiy0;
 436         tz                         += fiz0;
 437         fshift[i_shift_offset+XX]  += tx;
 438         fshift[i_shift_offset+YY]  += ty;
 439         fshift[i_shift_offset+ZZ]  += tz;
 440
 441         /* Increment number of inner iterations */
 442         inneriter                  += j_index_end - j_index_start;
 443
 444         /* Outer loop uses 12 flops */
 445     }
 446
 447     /* Increment number of outer iterations */
 448     outeriter        += nri;
 449
 450     /* Update outer/inner flops */
 451
 452     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*77);
 453 }