src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_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,
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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_VdwLJSw_GeomP1P1_VF_c
  51  * Electrostatics interaction: None
  52  * VdW interaction:            LennardJones
  53  * Geometry:                   Particle-Particle
  54  * Calculate force/pot:        PotentialAndForce
  55  */
  56 void
  57 nb_kernel_ElecNone_VdwLJSw_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      = 2*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         = 2*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             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 184
 185             /* LENNARD-JONES DISPERSION/REPULSION */
 186
 187             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 188             vvdw6            = c6_00*rinvsix;
 189             vvdw12           = c12_00*rinvsix*rinvsix;
 190             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 191             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 192
 193             d                = r00-rswitch;
 194             d                = (d>0.0) ? d : 0.0;
 195             d2               = d*d;
 196             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 197
 198             dsw              = d2*(swF2+d*(swF3+d*swF4));
 199
 200             /* Evaluate switch function */
 201             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 202             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 203             vvdw            *= sw;
 204
 205             /* Update potential sums from outer loop */
 206             vvdwsum         += vvdw;
 207
 208             fscal            = fvdw;
 209
 210             /* Calculate temporary vectorial force */
 211             tx               = fscal*dx00;
 212             ty               = fscal*dy00;
 213             tz               = fscal*dz00;
 214
 215             /* Update vectorial force */
 216             fix0            += tx;
 217             fiy0            += ty;
 218             fiz0            += tz;
 219             f[j_coord_offset+DIM*0+XX] -= tx;
 220             f[j_coord_offset+DIM*0+YY] -= ty;
 221             f[j_coord_offset+DIM*0+ZZ] -= tz;
 222
 223             }
 224
 225             /* Inner loop uses 53 flops */
 226         }
 227         /* End of innermost loop */
 228
 229         tx = ty = tz = 0;
 230         f[i_coord_offset+DIM*0+XX] += fix0;
 231         f[i_coord_offset+DIM*0+YY] += fiy0;
 232         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 233         tx                         += fix0;
 234         ty                         += fiy0;
 235         tz                         += fiz0;
 236         fshift[i_shift_offset+XX]  += tx;
 237         fshift[i_shift_offset+YY]  += ty;
 238         fshift[i_shift_offset+ZZ]  += tz;
 239
 240         ggid                        = gid[iidx];
 241         /* Update potential energies */
 242         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 243
 244         /* Increment number of inner iterations */
 245         inneriter                  += j_index_end - j_index_start;
 246
 247         /* Outer loop uses 13 flops */
 248     }
 249
 250     /* Increment number of outer iterations */
 251     outeriter        += nri;
 252
 253     /* Update outer/inner flops */
 254
 255     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*53);
 256 }
 257 /*
 258  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_c
 259  * Electrostatics interaction: None
 260  * VdW interaction:            LennardJones
 261  * Geometry:                   Particle-Particle
 262  * Calculate force/pot:        Force
 263  */
 264 void
 265 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_c
 266                     (t_nblist                    * gmx_restrict       nlist,
 267                      rvec                        * gmx_restrict          xx,
 268                      rvec                        * gmx_restrict          ff,
 269                      t_forcerec                  * gmx_restrict          fr,
 270                      t_mdatoms                   * gmx_restrict     mdatoms,
 271                      nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
 272                      t_nrnb                      * gmx_restrict        nrnb)
 273 {
 274     int              i_shift_offset,i_coord_offset,j_coord_offset;
 275     int              j_index_start,j_index_end;
 276     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 277     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 278     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 279     real             *shiftvec,*fshift,*x,*f;
 280     int              vdwioffset0;
 281     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 282     int              vdwjidx0;
 283     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 284     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 285     int              nvdwtype;
 286     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 287     int              *vdwtype;
 288     real             *vdwparam;
 289     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 290
 291     x                = xx[0];
 292     f                = ff[0];
 293
 294     nri              = nlist->nri;
 295     iinr             = nlist->iinr;
 296     jindex           = nlist->jindex;
 297     jjnr             = nlist->jjnr;
 298     shiftidx         = nlist->shift;
 299     gid              = nlist->gid;
 300     shiftvec         = fr->shift_vec[0];
 301     fshift           = fr->fshift[0];
 302     nvdwtype         = fr->ntype;
 303     vdwparam         = fr->nbfp;
 304     vdwtype          = mdatoms->typeA;
 305
 306     rcutoff          = fr->rvdw;
 307     rcutoff2         = rcutoff*rcutoff;
 308
 309     rswitch          = fr->rvdw_switch;
 310     /* Setup switch parameters */
 311     d                = rcutoff-rswitch;
 312     swV3             = -10.0/(d*d*d);
 313     swV4             =  15.0/(d*d*d*d);
 314     swV5             =  -6.0/(d*d*d*d*d);
 315     swF2             = -30.0/(d*d*d);
 316     swF3             =  60.0/(d*d*d*d);
 317     swF4             = -30.0/(d*d*d*d*d);
 318
 319     outeriter        = 0;
 320     inneriter        = 0;
 321
 322     /* Start outer loop over neighborlists */
 323     for(iidx=0; iidx<nri; iidx++)
 324     {
 325         /* Load shift vector for this list */
 326         i_shift_offset   = DIM*shiftidx[iidx];
 327         shX              = shiftvec[i_shift_offset+XX];
 328         shY              = shiftvec[i_shift_offset+YY];
 329         shZ              = shiftvec[i_shift_offset+ZZ];
 330
 331         /* Load limits for loop over neighbors */
 332         j_index_start    = jindex[iidx];
 333         j_index_end      = jindex[iidx+1];
 334
 335         /* Get outer coordinate index */
 336         inr              = iinr[iidx];
 337         i_coord_offset   = DIM*inr;
 338
 339         /* Load i particle coords and add shift vector */
 340         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 341         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 342         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 343
 344         fix0             = 0.0;
 345         fiy0             = 0.0;
 346         fiz0             = 0.0;
 347
 348         /* Load parameters for i particles */
 349         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 350
 351         /* Start inner kernel loop */
 352         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 353         {
 354             /* Get j neighbor index, and coordinate index */
 355             jnr              = jjnr[jidx];
 356             j_coord_offset   = DIM*jnr;
 357
 358             /* load j atom coordinates */
 359             jx0              = x[j_coord_offset+DIM*0+XX];
 360             jy0              = x[j_coord_offset+DIM*0+YY];
 361             jz0              = x[j_coord_offset+DIM*0+ZZ];
 362
 363             /* Calculate displacement vector */
 364             dx00             = ix0 - jx0;
 365             dy00             = iy0 - jy0;
 366             dz00             = iz0 - jz0;
 367
 368             /* Calculate squared distance and things based on it */
 369             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 370
 371             rinv00           = gmx_invsqrt(rsq00);
 372
 373             rinvsq00         = rinv00*rinv00;
 374
 375             /* Load parameters for j particles */
 376             vdwjidx0         = 2*vdwtype[jnr+0];
 377
 378             /**************************
 379              * CALCULATE INTERACTIONS *
 380              **************************/
 381
 382             if (rsq00<rcutoff2)
 383             {
 384
 385             r00              = rsq00*rinv00;
 386
 387             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 388             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 389
 390             /* LENNARD-JONES DISPERSION/REPULSION */
 391
 392             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 393             vvdw6            = c6_00*rinvsix;
 394             vvdw12           = c12_00*rinvsix*rinvsix;
 395             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 396             fvdw             = (vvdw12-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 51 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*51);
 453 }