src/gromacs/mdlib/wnblist.cpp

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  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "gmxpre.h"
  39
  40 #include <stdio.h>
  41 #include <string.h>
  42
  43 #include <algorithm>
  44
  45 #include "gromacs/domdec/domdec.h"
  46 #include "gromacs/domdec/domdec_struct.h"
  47 #include "gromacs/fileio/gmxfio.h"
  48 #include "gromacs/gmxlib/nrnb.h"
  49 #include "gromacs/mdlib/ns.h"
  50 #include "gromacs/mdtypes/commrec.h"
  51 #include "gromacs/mdtypes/forcerec.h"
  52 #include "gromacs/mdtypes/md_enums.h"
  53 #include "gromacs/mdtypes/nblist.h"
  54 #include "gromacs/utility/fatalerror.h"
  55 #include "gromacs/utility/futil.h"
  56 #include "gromacs/utility/smalloc.h"
  57
  58 static void write_nblist(FILE *out, gmx_domdec_t *dd, t_nblist *nblist, int nDNL)
  59 {
  60     int                 i, nii, ii, j, zi, zj0, zj1, aj, zj, nj;
  61     int                 ca1[DD_MAXZONE], np[DD_MAXZONE];
  62     gmx_domdec_zones_t *dd_zones;
  63
  64     if (nblist->nri > 0)
  65     {
  66         fprintf(out, "elec: %s, vdw: %s, type: %s, Solvent opt: %s\n",
  67                 gmx_nbkernel_elec_names[nblist->ielec],
  68                 gmx_nbkernel_vdw_names[nblist->ivdw],
  69                 gmx_nblist_interaction_names[nblist->type],
  70                 gmx_nblist_geometry_names[nblist->igeometry]);
  71         fprintf(out, "nri: %d  npair: %d\n", nblist->nri, nblist->nrj);
  72         if (dd)
  73         {
  74             dd_zones = domdec_zones(dd);
  75
  76             for (zi = 0; zi < dd_zones->n; zi++)
  77             {
  78                 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
  79             }
  80             i = 0;
  81             for (zi = 0; zi < dd_zones->nizone && zi < dd_zones->n; zi++)
  82             {
  83                 zj0 = dd_zones->izone[zi].j0;
  84                 zj1 = dd_zones->izone[zi].j1;
  85                 for (zj = zj0; zj < zj1; zj++)
  86                 {
  87                     np[zj] = 0;
  88                 }
  89                 while (i < nblist->nri && nblist->iinr[i] < ca1[zi])
  90                 {
  91                     for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
  92                     {
  93                         aj = nblist->jjnr[j];
  94                         zj = zj0;
  95                         while (aj >= ca1[zj])
  96                         {
  97                             zj++;
  98                         }
  99                         np[zj]++;
 100                     }
 101                     i++;
 102                 }
 103                 fprintf(out, "DD zone %d:", zi);
 104                 for (zj = zj0; zj < zj1; zj++)
 105                 {
 106                     fprintf(out, " %d %d", zj, np[zj]);
 107                 }
 108                 fprintf(out, "\n");
 109             }
 110         }
 111         if (nDNL >= 2)
 112         {
 113             for (i = 0; i < nblist->nri; i++)
 114             {
 115                 nii = 1;
 116                 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
 117                 {
 118                     nii = 3;
 119                 }
 120                 nj = nblist->jindex[i+1] - nblist->jindex[i];
 121                 fprintf(out, "i: %d shift: %d gid: %d nj: %d\n",
 122                         ddglatnr(dd, nblist->iinr[i]),
 123                         nblist->shift[i], nblist->gid[i], nj);
 124                 for (ii = 0; ii < nii; ii++)
 125                 {
 126                     for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
 127                     {
 128                         fprintf(out, "  i: %5d  j: %5d\n",
 129                                 ddglatnr(dd, nblist->iinr[i]+ii),
 130                                 ddglatnr(dd, nblist->jjnr[j]));
 131                     }
 132                 }
 133             }
 134         }
 135         fflush(out);
 136     }
 137 }
 138
 139
 140
 141 void dump_nblist(FILE *out, const t_commrec *cr, t_forcerec *fr, int nDNL)
 142 {
 143     int  n, i;
 144
 145     fprintf(out, "Neighborlist:\n");
 146
 147     for (n = 0; (n < fr->nnblists); n++)
 148     {
 149         for (i = 0; (i < eNL_NR); i++)
 150         {
 151             write_nblist(out, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
 152         }
 153     }
 154
 155 }