src/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwLJSw_GeomP1P1_c.c

   1 /*
   2  * Note: this file was generated by the Gromacs c kernel generator.
   3  *
   4  *                This source code is part of
   5  *
   6  *                 G   R   O   M   A   C   S
   7  *
   8  * Copyright (c) 2001-2012, The GROMACS Development Team
   9  *
  10  * Gromacs is a library for molecular simulation and trajectory analysis,
  11  * written by Erik Lindahl, David van der Spoel, Berk Hess, and others - for
  12  * a full list of developers and information, check out http://www.gromacs.org
  13  *
  14  * This program is free software; you can redistribute it and/or modify it under
  15  * the terms of the GNU Lesser General Public License as published by the Free
  16  * Software Foundation; either version 2 of the License, or (at your option) any
  17  * later version.
  18  *
  19  * To help fund GROMACS development, we humbly ask that you cite
  20  * the papers people have written on it - you can find them on the website.
  21  */
  22 #ifdef HAVE_CONFIG_H
  23 #include <config.h>
  24 #endif
  25
  26 #include <math.h>
  27
  28 #include "../nb_kernel.h"
  29 #include "types/simple.h"
  30 #include "vec.h"
  31 #include "nrnb.h"
  32
  33 /*
  34  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSw_GeomP1P1_VF_c
  35  * Electrostatics interaction: None
  36  * VdW interaction:            LennardJones
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_VF_c
  42                     (t_nblist * gmx_restrict                nlist,
  43                      rvec * gmx_restrict                    xx,
  44                      rvec * gmx_restrict                    ff,
  45                      t_forcerec * gmx_restrict              fr,
  46                      t_mdatoms * gmx_restrict               mdatoms,
  47                      nb_kernel_data_t * gmx_restrict        kernel_data,
  48                      t_nrnb * gmx_restrict                  nrnb)
  49 {
  50     int              i_shift_offset,i_coord_offset,j_coord_offset;
  51     int              j_index_start,j_index_end;
  52     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
  53     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
  54     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
  55     real             *shiftvec,*fshift,*x,*f;
  56     int              vdwioffset0;
  57     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
  58     int              vdwjidx0;
  59     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
  60     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
  61     int              nvdwtype;
  62     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
  63     int              *vdwtype;
  64     real             *vdwparam;
  65     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
  66
  67     x                = xx[0];
  68     f                = ff[0];
  69
  70     nri              = nlist->nri;
  71     iinr             = nlist->iinr;
  72     jindex           = nlist->jindex;
  73     jjnr             = nlist->jjnr;
  74     shiftidx         = nlist->shift;
  75     gid              = nlist->gid;
  76     shiftvec         = fr->shift_vec[0];
  77     fshift           = fr->fshift[0];
  78     nvdwtype         = fr->ntype;
  79     vdwparam         = fr->nbfp;
  80     vdwtype          = mdatoms->typeA;
  81
  82     rcutoff          = fr->rvdw;
  83     rcutoff2         = rcutoff*rcutoff;
  84
  85     rswitch          = fr->rvdw_switch;
  86     /* Setup switch parameters */
  87     d                = rcutoff-rswitch;
  88     swV3             = -10.0/(d*d*d);
  89     swV4             =  15.0/(d*d*d*d);
  90     swV5             =  -6.0/(d*d*d*d*d);
  91     swF2             = -30.0/(d*d*d);
  92     swF3             =  60.0/(d*d*d*d);
  93     swF4             = -30.0/(d*d*d*d*d);
  94
  95     outeriter        = 0;
  96     inneriter        = 0;
  97
  98     /* Start outer loop over neighborlists */
  99     for(iidx=0; iidx<nri; iidx++)
 100     {
 101         /* Load shift vector for this list */
 102         i_shift_offset   = DIM*shiftidx[iidx];
 103         shX              = shiftvec[i_shift_offset+XX];
 104         shY              = shiftvec[i_shift_offset+YY];
 105         shZ              = shiftvec[i_shift_offset+ZZ];
 106
 107         /* Load limits for loop over neighbors */
 108         j_index_start    = jindex[iidx];
 109         j_index_end      = jindex[iidx+1];
 110
 111         /* Get outer coordinate index */
 112         inr              = iinr[iidx];
 113         i_coord_offset   = DIM*inr;
 114
 115         /* Load i particle coords and add shift vector */
 116         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 117         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 118         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 119
 120         fix0             = 0.0;
 121         fiy0             = 0.0;
 122         fiz0             = 0.0;
 123
 124         /* Load parameters for i particles */
 125         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 126
 127         /* Reset potential sums */
 128         vvdwsum          = 0.0;
 129
 130         /* Start inner kernel loop */
 131         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 132         {
 133             /* Get j neighbor index, and coordinate index */
 134             jnr              = jjnr[jidx];
 135             j_coord_offset   = DIM*jnr;
 136
 137             /* load j atom coordinates */
 138             jx0              = x[j_coord_offset+DIM*0+XX];
 139             jy0              = x[j_coord_offset+DIM*0+YY];
 140             jz0              = x[j_coord_offset+DIM*0+ZZ];
 141
 142             /* Calculate displacement vector */
 143             dx00             = ix0 - jx0;
 144             dy00             = iy0 - jy0;
 145             dz00             = iz0 - jz0;
 146
 147             /* Calculate squared distance and things based on it */
 148             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 149
 150             rinv00           = gmx_invsqrt(rsq00);
 151
 152             rinvsq00         = rinv00*rinv00;
 153
 154             /* Load parameters for j particles */
 155             vdwjidx0         = 2*vdwtype[jnr+0];
 156
 157             /**************************
 158              * CALCULATE INTERACTIONS *
 159              **************************/
 160
 161             if (rsq00<rcutoff2)
 162             {
 163
 164             r00              = rsq00*rinv00;
 165
 166             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 167             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 168
 169             /* LENNARD-JONES DISPERSION/REPULSION */
 170
 171             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 172             vvdw6            = c6_00*rinvsix;
 173             vvdw12           = c12_00*rinvsix*rinvsix;
 174             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 175             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 176
 177             d                = r00-rswitch;
 178             d                = (d>0.0) ? d : 0.0;
 179             d2               = d*d;
 180             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 181
 182             dsw              = d2*(swF2+d*(swF3+d*swF4));
 183
 184             /* Evaluate switch function */
 185             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 186             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 187             vvdw            *= sw;
 188
 189             /* Update potential sums from outer loop */
 190             vvdwsum         += vvdw;
 191
 192             fscal            = fvdw;
 193
 194             /* Calculate temporary vectorial force */
 195             tx               = fscal*dx00;
 196             ty               = fscal*dy00;
 197             tz               = fscal*dz00;
 198
 199             /* Update vectorial force */
 200             fix0            += tx;
 201             fiy0            += ty;
 202             fiz0            += tz;
 203             f[j_coord_offset+DIM*0+XX] -= tx;
 204             f[j_coord_offset+DIM*0+YY] -= ty;
 205             f[j_coord_offset+DIM*0+ZZ] -= tz;
 206
 207             }
 208
 209             /* Inner loop uses 53 flops */
 210         }
 211         /* End of innermost loop */
 212
 213         tx = ty = tz = 0;
 214         f[i_coord_offset+DIM*0+XX] += fix0;
 215         f[i_coord_offset+DIM*0+YY] += fiy0;
 216         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 217         tx                         += fix0;
 218         ty                         += fiy0;
 219         tz                         += fiz0;
 220         fshift[i_shift_offset+XX]  += tx;
 221         fshift[i_shift_offset+YY]  += ty;
 222         fshift[i_shift_offset+ZZ]  += tz;
 223
 224         ggid                        = gid[iidx];
 225         /* Update potential energies */
 226         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 227
 228         /* Increment number of inner iterations */
 229         inneriter                  += j_index_end - j_index_start;
 230
 231         /* Outer loop uses 13 flops */
 232     }
 233
 234     /* Increment number of outer iterations */
 235     outeriter        += nri;
 236
 237     /* Update outer/inner flops */
 238
 239     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*53);
 240 }
 241 /*
 242  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_c
 243  * Electrostatics interaction: None
 244  * VdW interaction:            LennardJones
 245  * Geometry:                   Particle-Particle
 246  * Calculate force/pot:        Force
 247  */
 248 void
 249 nb_kernel_ElecNone_VdwLJSw_GeomP1P1_F_c
 250                     (t_nblist * gmx_restrict                nlist,
 251                      rvec * gmx_restrict                    xx,
 252                      rvec * gmx_restrict                    ff,
 253                      t_forcerec * gmx_restrict              fr,
 254                      t_mdatoms * gmx_restrict               mdatoms,
 255                      nb_kernel_data_t * gmx_restrict        kernel_data,
 256                      t_nrnb * gmx_restrict                  nrnb)
 257 {
 258     int              i_shift_offset,i_coord_offset,j_coord_offset;
 259     int              j_index_start,j_index_end;
 260     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 261     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 262     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 263     real             *shiftvec,*fshift,*x,*f;
 264     int              vdwioffset0;
 265     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 266     int              vdwjidx0;
 267     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 268     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 269     int              nvdwtype;
 270     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 271     int              *vdwtype;
 272     real             *vdwparam;
 273     real             rswitch,swV3,swV4,swV5,swF2,swF3,swF4,d,d2,sw,dsw;
 274
 275     x                = xx[0];
 276     f                = ff[0];
 277
 278     nri              = nlist->nri;
 279     iinr             = nlist->iinr;
 280     jindex           = nlist->jindex;
 281     jjnr             = nlist->jjnr;
 282     shiftidx         = nlist->shift;
 283     gid              = nlist->gid;
 284     shiftvec         = fr->shift_vec[0];
 285     fshift           = fr->fshift[0];
 286     nvdwtype         = fr->ntype;
 287     vdwparam         = fr->nbfp;
 288     vdwtype          = mdatoms->typeA;
 289
 290     rcutoff          = fr->rvdw;
 291     rcutoff2         = rcutoff*rcutoff;
 292
 293     rswitch          = fr->rvdw_switch;
 294     /* Setup switch parameters */
 295     d                = rcutoff-rswitch;
 296     swV3             = -10.0/(d*d*d);
 297     swV4             =  15.0/(d*d*d*d);
 298     swV5             =  -6.0/(d*d*d*d*d);
 299     swF2             = -30.0/(d*d*d);
 300     swF3             =  60.0/(d*d*d*d);
 301     swF4             = -30.0/(d*d*d*d*d);
 302
 303     outeriter        = 0;
 304     inneriter        = 0;
 305
 306     /* Start outer loop over neighborlists */
 307     for(iidx=0; iidx<nri; iidx++)
 308     {
 309         /* Load shift vector for this list */
 310         i_shift_offset   = DIM*shiftidx[iidx];
 311         shX              = shiftvec[i_shift_offset+XX];
 312         shY              = shiftvec[i_shift_offset+YY];
 313         shZ              = shiftvec[i_shift_offset+ZZ];
 314
 315         /* Load limits for loop over neighbors */
 316         j_index_start    = jindex[iidx];
 317         j_index_end      = jindex[iidx+1];
 318
 319         /* Get outer coordinate index */
 320         inr              = iinr[iidx];
 321         i_coord_offset   = DIM*inr;
 322
 323         /* Load i particle coords and add shift vector */
 324         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 325         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 326         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 327
 328         fix0             = 0.0;
 329         fiy0             = 0.0;
 330         fiz0             = 0.0;
 331
 332         /* Load parameters for i particles */
 333         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 334
 335         /* Start inner kernel loop */
 336         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 337         {
 338             /* Get j neighbor index, and coordinate index */
 339             jnr              = jjnr[jidx];
 340             j_coord_offset   = DIM*jnr;
 341
 342             /* load j atom coordinates */
 343             jx0              = x[j_coord_offset+DIM*0+XX];
 344             jy0              = x[j_coord_offset+DIM*0+YY];
 345             jz0              = x[j_coord_offset+DIM*0+ZZ];
 346
 347             /* Calculate displacement vector */
 348             dx00             = ix0 - jx0;
 349             dy00             = iy0 - jy0;
 350             dz00             = iz0 - jz0;
 351
 352             /* Calculate squared distance and things based on it */
 353             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 354
 355             rinv00           = gmx_invsqrt(rsq00);
 356
 357             rinvsq00         = rinv00*rinv00;
 358
 359             /* Load parameters for j particles */
 360             vdwjidx0         = 2*vdwtype[jnr+0];
 361
 362             /**************************
 363              * CALCULATE INTERACTIONS *
 364              **************************/
 365
 366             if (rsq00<rcutoff2)
 367             {
 368
 369             r00              = rsq00*rinv00;
 370
 371             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 372             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 373
 374             /* LENNARD-JONES DISPERSION/REPULSION */
 375
 376             rinvsix          = rinvsq00*rinvsq00*rinvsq00;
 377             vvdw6            = c6_00*rinvsix;
 378             vvdw12           = c12_00*rinvsix*rinvsix;
 379             vvdw             = vvdw12*(1.0/12.0) - vvdw6*(1.0/6.0);
 380             fvdw             = (vvdw12-vvdw6)*rinvsq00;
 381
 382             d                = r00-rswitch;
 383             d                = (d>0.0) ? d : 0.0;
 384             d2               = d*d;
 385             sw               = 1.0+d2*d*(swV3+d*(swV4+d*swV5));
 386
 387             dsw              = d2*(swF2+d*(swF3+d*swF4));
 388
 389             /* Evaluate switch function */
 390             /* fscal'=f'/r=-(v*sw)'/r=-(v'*sw+v*dsw)/r=-v'*sw/r-v*dsw/r=fscal*sw-v*dsw/r */
 391             fvdw             = fvdw*sw - rinv00*vvdw*dsw;
 392
 393             fscal            = fvdw;
 394
 395             /* Calculate temporary vectorial force */
 396             tx               = fscal*dx00;
 397             ty               = fscal*dy00;
 398             tz               = fscal*dz00;
 399
 400             /* Update vectorial force */
 401             fix0            += tx;
 402             fiy0            += ty;
 403             fiz0            += tz;
 404             f[j_coord_offset+DIM*0+XX] -= tx;
 405             f[j_coord_offset+DIM*0+YY] -= ty;
 406             f[j_coord_offset+DIM*0+ZZ] -= tz;
 407
 408             }
 409
 410             /* Inner loop uses 51 flops */
 411         }
 412         /* End of innermost loop */
 413
 414         tx = ty = tz = 0;
 415         f[i_coord_offset+DIM*0+XX] += fix0;
 416         f[i_coord_offset+DIM*0+YY] += fiy0;
 417         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 418         tx                         += fix0;
 419         ty                         += fiy0;
 420         tz                         += fiz0;
 421         fshift[i_shift_offset+XX]  += tx;
 422         fshift[i_shift_offset+YY]  += ty;
 423         fshift[i_shift_offset+ZZ]  += tz;
 424
 425         /* Increment number of inner iterations */
 426         inneriter                  += j_index_end - j_index_start;
 427
 428         /* Outer loop uses 12 flops */
 429     }
 430
 431     /* Increment number of outer iterations */
 432     outeriter        += nri;
 433
 434     /* Update outer/inner flops */
 435
 436     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*51);
 437 }