src/gromacs/gmxlib/nonbonded/nb_kernel_c/nb_kernel_ElecNone_VdwCSTab_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_VdwCSTab_GeomP1P1_VF_c
  35  * Electrostatics interaction: None
  36  * VdW interaction:            CubicSplineTable
  37  * Geometry:                   Particle-Particle
  38  * Calculate force/pot:        PotentialAndForce
  39  */
  40 void
  41 nb_kernel_ElecNone_VdwCSTab_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     int              vfitab;
  66     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
  67     real             *vftab;
  68
  69     x                = xx[0];
  70     f                = ff[0];
  71
  72     nri              = nlist->nri;
  73     iinr             = nlist->iinr;
  74     jindex           = nlist->jindex;
  75     jjnr             = nlist->jjnr;
  76     shiftidx         = nlist->shift;
  77     gid              = nlist->gid;
  78     shiftvec         = fr->shift_vec[0];
  79     fshift           = fr->fshift[0];
  80     nvdwtype         = fr->ntype;
  81     vdwparam         = fr->nbfp;
  82     vdwtype          = mdatoms->typeA;
  83
  84     vftab            = kernel_data->table_vdw->data;
  85     vftabscale       = kernel_data->table_vdw->scale;
  86
  87     outeriter        = 0;
  88     inneriter        = 0;
  89
  90     /* Start outer loop over neighborlists */
  91     for(iidx=0; iidx<nri; iidx++)
  92     {
  93         /* Load shift vector for this list */
  94         i_shift_offset   = DIM*shiftidx[iidx];
  95         shX              = shiftvec[i_shift_offset+XX];
  96         shY              = shiftvec[i_shift_offset+YY];
  97         shZ              = shiftvec[i_shift_offset+ZZ];
  98
  99         /* Load limits for loop over neighbors */
 100         j_index_start    = jindex[iidx];
 101         j_index_end      = jindex[iidx+1];
 102
 103         /* Get outer coordinate index */
 104         inr              = iinr[iidx];
 105         i_coord_offset   = DIM*inr;
 106
 107         /* Load i particle coords and add shift vector */
 108         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 109         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 110         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 111
 112         fix0             = 0.0;
 113         fiy0             = 0.0;
 114         fiz0             = 0.0;
 115
 116         /* Load parameters for i particles */
 117         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 118
 119         /* Reset potential sums */
 120         vvdwsum          = 0.0;
 121
 122         /* Start inner kernel loop */
 123         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 124         {
 125             /* Get j neighbor index, and coordinate index */
 126             jnr              = jjnr[jidx];
 127             j_coord_offset   = DIM*jnr;
 128
 129             /* load j atom coordinates */
 130             jx0              = x[j_coord_offset+DIM*0+XX];
 131             jy0              = x[j_coord_offset+DIM*0+YY];
 132             jz0              = x[j_coord_offset+DIM*0+ZZ];
 133
 134             /* Calculate displacement vector */
 135             dx00             = ix0 - jx0;
 136             dy00             = iy0 - jy0;
 137             dz00             = iz0 - jz0;
 138
 139             /* Calculate squared distance and things based on it */
 140             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 141
 142             rinv00           = gmx_invsqrt(rsq00);
 143
 144             /* Load parameters for j particles */
 145             vdwjidx0         = 2*vdwtype[jnr+0];
 146
 147             /**************************
 148              * CALCULATE INTERACTIONS *
 149              **************************/
 150
 151             r00              = rsq00*rinv00;
 152
 153             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 154             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 155
 156             /* Calculate table index by multiplying r with table scale and truncate to integer */
 157             rt               = r00*vftabscale;
 158             vfitab           = rt;
 159             vfeps            = rt-vfitab;
 160             vfitab           = 2*4*vfitab;
 161
 162             /* CUBIC SPLINE TABLE DISPERSION */
 163             vfitab          += 0;
 164             Y                = vftab[vfitab];
 165             F                = vftab[vfitab+1];
 166             Geps             = vfeps*vftab[vfitab+2];
 167             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 168             Fp               = F+Geps+Heps2;
 169             VV               = Y+vfeps*Fp;
 170             vvdw6            = c6_00*VV;
 171             FF               = Fp+Geps+2.0*Heps2;
 172             fvdw6            = c6_00*FF;
 173
 174             /* CUBIC SPLINE TABLE REPULSION */
 175             Y                = vftab[vfitab+4];
 176             F                = vftab[vfitab+5];
 177             Geps             = vfeps*vftab[vfitab+6];
 178             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 179             Fp               = F+Geps+Heps2;
 180             VV               = Y+vfeps*Fp;
 181             vvdw12           = c12_00*VV;
 182             FF               = Fp+Geps+2.0*Heps2;
 183             fvdw12           = c12_00*FF;
 184             vvdw             = vvdw12+vvdw6;
 185             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 186
 187             /* Update potential sums from outer loop */
 188             vvdwsum         += vvdw;
 189
 190             fscal            = fvdw;
 191
 192             /* Calculate temporary vectorial force */
 193             tx               = fscal*dx00;
 194             ty               = fscal*dy00;
 195             tz               = fscal*dz00;
 196
 197             /* Update vectorial force */
 198             fix0            += tx;
 199             fiy0            += ty;
 200             fiz0            += tz;
 201             f[j_coord_offset+DIM*0+XX] -= tx;
 202             f[j_coord_offset+DIM*0+YY] -= ty;
 203             f[j_coord_offset+DIM*0+ZZ] -= tz;
 204
 205             /* Inner loop uses 55 flops */
 206         }
 207         /* End of innermost loop */
 208
 209         tx = ty = tz = 0;
 210         f[i_coord_offset+DIM*0+XX] += fix0;
 211         f[i_coord_offset+DIM*0+YY] += fiy0;
 212         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 213         tx                         += fix0;
 214         ty                         += fiy0;
 215         tz                         += fiz0;
 216         fshift[i_shift_offset+XX]  += tx;
 217         fshift[i_shift_offset+YY]  += ty;
 218         fshift[i_shift_offset+ZZ]  += tz;
 219
 220         ggid                        = gid[iidx];
 221         /* Update potential energies */
 222         kernel_data->energygrp_vdw[ggid] += vvdwsum;
 223
 224         /* Increment number of inner iterations */
 225         inneriter                  += j_index_end - j_index_start;
 226
 227         /* Outer loop uses 13 flops */
 228     }
 229
 230     /* Increment number of outer iterations */
 231     outeriter        += nri;
 232
 233     /* Update outer/inner flops */
 234
 235     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_VF,outeriter*13 + inneriter*55);
 236 }
 237 /*
 238  * Gromacs nonbonded kernel:   nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_c
 239  * Electrostatics interaction: None
 240  * VdW interaction:            CubicSplineTable
 241  * Geometry:                   Particle-Particle
 242  * Calculate force/pot:        Force
 243  */
 244 void
 245 nb_kernel_ElecNone_VdwCSTab_GeomP1P1_F_c
 246                     (t_nblist * gmx_restrict                nlist,
 247                      rvec * gmx_restrict                    xx,
 248                      rvec * gmx_restrict                    ff,
 249                      t_forcerec * gmx_restrict              fr,
 250                      t_mdatoms * gmx_restrict               mdatoms,
 251                      nb_kernel_data_t * gmx_restrict        kernel_data,
 252                      t_nrnb * gmx_restrict                  nrnb)
 253 {
 254     int              i_shift_offset,i_coord_offset,j_coord_offset;
 255     int              j_index_start,j_index_end;
 256     int              nri,inr,ggid,iidx,jidx,jnr,outeriter,inneriter;
 257     real             shX,shY,shZ,tx,ty,tz,fscal,rcutoff,rcutoff2;
 258     int              *iinr,*jindex,*jjnr,*shiftidx,*gid;
 259     real             *shiftvec,*fshift,*x,*f;
 260     int              vdwioffset0;
 261     real             ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
 262     int              vdwjidx0;
 263     real             jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
 264     real             dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00,cexp1_00,cexp2_00;
 265     int              nvdwtype;
 266     real             rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,br,vvdwexp,sh_vdw_invrcut6;
 267     int              *vdwtype;
 268     real             *vdwparam;
 269     int              vfitab;
 270     real             rt,vfeps,vftabscale,Y,F,Geps,Heps2,Fp,VV,FF;
 271     real             *vftab;
 272
 273     x                = xx[0];
 274     f                = ff[0];
 275
 276     nri              = nlist->nri;
 277     iinr             = nlist->iinr;
 278     jindex           = nlist->jindex;
 279     jjnr             = nlist->jjnr;
 280     shiftidx         = nlist->shift;
 281     gid              = nlist->gid;
 282     shiftvec         = fr->shift_vec[0];
 283     fshift           = fr->fshift[0];
 284     nvdwtype         = fr->ntype;
 285     vdwparam         = fr->nbfp;
 286     vdwtype          = mdatoms->typeA;
 287
 288     vftab            = kernel_data->table_vdw->data;
 289     vftabscale       = kernel_data->table_vdw->scale;
 290
 291     outeriter        = 0;
 292     inneriter        = 0;
 293
 294     /* Start outer loop over neighborlists */
 295     for(iidx=0; iidx<nri; iidx++)
 296     {
 297         /* Load shift vector for this list */
 298         i_shift_offset   = DIM*shiftidx[iidx];
 299         shX              = shiftvec[i_shift_offset+XX];
 300         shY              = shiftvec[i_shift_offset+YY];
 301         shZ              = shiftvec[i_shift_offset+ZZ];
 302
 303         /* Load limits for loop over neighbors */
 304         j_index_start    = jindex[iidx];
 305         j_index_end      = jindex[iidx+1];
 306
 307         /* Get outer coordinate index */
 308         inr              = iinr[iidx];
 309         i_coord_offset   = DIM*inr;
 310
 311         /* Load i particle coords and add shift vector */
 312         ix0              = shX + x[i_coord_offset+DIM*0+XX];
 313         iy0              = shY + x[i_coord_offset+DIM*0+YY];
 314         iz0              = shZ + x[i_coord_offset+DIM*0+ZZ];
 315
 316         fix0             = 0.0;
 317         fiy0             = 0.0;
 318         fiz0             = 0.0;
 319
 320         /* Load parameters for i particles */
 321         vdwioffset0      = 2*nvdwtype*vdwtype[inr+0];
 322
 323         /* Start inner kernel loop */
 324         for(jidx=j_index_start; jidx<j_index_end; jidx++)
 325         {
 326             /* Get j neighbor index, and coordinate index */
 327             jnr              = jjnr[jidx];
 328             j_coord_offset   = DIM*jnr;
 329
 330             /* load j atom coordinates */
 331             jx0              = x[j_coord_offset+DIM*0+XX];
 332             jy0              = x[j_coord_offset+DIM*0+YY];
 333             jz0              = x[j_coord_offset+DIM*0+ZZ];
 334
 335             /* Calculate displacement vector */
 336             dx00             = ix0 - jx0;
 337             dy00             = iy0 - jy0;
 338             dz00             = iz0 - jz0;
 339
 340             /* Calculate squared distance and things based on it */
 341             rsq00            = dx00*dx00+dy00*dy00+dz00*dz00;
 342
 343             rinv00           = gmx_invsqrt(rsq00);
 344
 345             /* Load parameters for j particles */
 346             vdwjidx0         = 2*vdwtype[jnr+0];
 347
 348             /**************************
 349              * CALCULATE INTERACTIONS *
 350              **************************/
 351
 352             r00              = rsq00*rinv00;
 353
 354             c6_00            = vdwparam[vdwioffset0+vdwjidx0];
 355             c12_00           = vdwparam[vdwioffset0+vdwjidx0+1];
 356
 357             /* Calculate table index by multiplying r with table scale and truncate to integer */
 358             rt               = r00*vftabscale;
 359             vfitab           = rt;
 360             vfeps            = rt-vfitab;
 361             vfitab           = 2*4*vfitab;
 362
 363             /* CUBIC SPLINE TABLE DISPERSION */
 364             vfitab          += 0;
 365             F                = vftab[vfitab+1];
 366             Geps             = vfeps*vftab[vfitab+2];
 367             Heps2            = vfeps*vfeps*vftab[vfitab+3];
 368             Fp               = F+Geps+Heps2;
 369             FF               = Fp+Geps+2.0*Heps2;
 370             fvdw6            = c6_00*FF;
 371
 372             /* CUBIC SPLINE TABLE REPULSION */
 373             F                = vftab[vfitab+5];
 374             Geps             = vfeps*vftab[vfitab+6];
 375             Heps2            = vfeps*vfeps*vftab[vfitab+7];
 376             Fp               = F+Geps+Heps2;
 377             FF               = Fp+Geps+2.0*Heps2;
 378             fvdw12           = c12_00*FF;
 379             fvdw             = -(fvdw6+fvdw12)*vftabscale*rinv00;
 380
 381             fscal            = fvdw;
 382
 383             /* Calculate temporary vectorial force */
 384             tx               = fscal*dx00;
 385             ty               = fscal*dy00;
 386             tz               = fscal*dz00;
 387
 388             /* Update vectorial force */
 389             fix0            += tx;
 390             fiy0            += ty;
 391             fiz0            += tz;
 392             f[j_coord_offset+DIM*0+XX] -= tx;
 393             f[j_coord_offset+DIM*0+YY] -= ty;
 394             f[j_coord_offset+DIM*0+ZZ] -= tz;
 395
 396             /* Inner loop uses 47 flops */
 397         }
 398         /* End of innermost loop */
 399
 400         tx = ty = tz = 0;
 401         f[i_coord_offset+DIM*0+XX] += fix0;
 402         f[i_coord_offset+DIM*0+YY] += fiy0;
 403         f[i_coord_offset+DIM*0+ZZ] += fiz0;
 404         tx                         += fix0;
 405         ty                         += fiy0;
 406         tz                         += fiz0;
 407         fshift[i_shift_offset+XX]  += tx;
 408         fshift[i_shift_offset+YY]  += ty;
 409         fshift[i_shift_offset+ZZ]  += tz;
 410
 411         /* Increment number of inner iterations */
 412         inneriter                  += j_index_end - j_index_start;
 413
 414         /* Outer loop uses 12 flops */
 415     }
 416
 417     /* Increment number of outer iterations */
 418     outeriter        += nri;
 419
 420     /* Update outer/inner flops */
 421
 422     inc_nrnb(nrnb,eNR_NBKERNEL_VDW_F,outeriter*12 + inneriter*47);
 423 }