src/gromacs/mdlib/wnblist.c

   1 /*
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  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "config.h"
  39
  40 #include <stdio.h>
  41 #include <string.h>
  42 #include "force.h"
  43 #include "gromacs/utility/smalloc.h"
  44 #include "types/commrec.h"
  45 #include "ns.h"
  46 #include "nrnb.h"
  47 #include "gromacs/utility/fatalerror.h"
  48 #include "macros.h"
  49 #include "gromacs/utility/futil.h"
  50 #include "names.h"
  51 #include "domdec.h"
  52 #include "gromacs/fileio/gmxfio.h"
  53
  54 #define header "Neighborlist:"
  55
  56 static void write_nblist(FILE *out, gmx_domdec_t *dd, t_nblist *nblist, int nDNL)
  57 {
  58     int                 i, nii, ii, j, zi, zj0, zj1, aj, zj, nj;
  59     int                 ca1[DD_MAXZONE], np[DD_MAXZONE];
  60     gmx_domdec_zones_t *dd_zones;
  61
  62     if (nblist->nri > 0)
  63     {
  64         fprintf(out, "ielec: %d, ivdw: %d, type: %d, Solvent opt: %s\n",
  65                 nblist->ielec, nblist->ivdw, nblist->type,
  66                 gmx_nblist_geometry_names[nblist->igeometry]);
  67         fprintf(out, "nri: %d  npair: %d\n", nblist->nri, nblist->nrj);
  68         if (dd)
  69         {
  70             dd_zones = domdec_zones(dd);
  71
  72             for (zi = 0; zi < dd_zones->n; zi++)
  73             {
  74                 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
  75             }
  76             i = 0;
  77             for (zi = 0; zi < dd_zones->nizone; zi++)
  78             {
  79                 zj0 = dd_zones->izone[zi].j0;
  80                 zj1 = dd_zones->izone[zi].j1;
  81                 for (zj = zj0; zj < zj1; zj++)
  82                 {
  83                     np[zj] = 0;
  84                 }
  85                 while (i < nblist->nri && nblist->iinr[i] < ca1[zi])
  86                 {
  87                     for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
  88                     {
  89                         aj = nblist->jjnr[j];
  90                         zj = zj0;
  91                         while (aj >= ca1[zj])
  92                         {
  93                             zj++;
  94                         }
  95                         np[zj]++;
  96                     }
  97                     i++;
  98                 }
  99                 fprintf(out, "DD zone %d:", zi);
 100                 for (zj = zj0; zj < zj1; zj++)
 101                 {
 102                     fprintf(out, " %d %d", zj, np[zj]);
 103                 }
 104                 fprintf(out, "\n");
 105             }
 106         }
 107         if (nDNL >= 2)
 108         {
 109             for (i = 0; i < nblist->nri; i++)
 110             {
 111                 nii = 1;
 112                 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
 113                 {
 114                     nii = 3;
 115                 }
 116                 nj = nblist->jindex[i+1] - nblist->jindex[i];
 117                 fprintf(out, "i: %d shift: %d gid: %d nj: %d\n",
 118                         ddglatnr(dd, nblist->iinr[i]),
 119                         nblist->shift[i], nblist->gid[i], nj);
 120                 for (ii = 0; ii < nii; ii++)
 121                 {
 122                     for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
 123                     {
 124                         fprintf(out, "  i: %5d  j: %5d\n",
 125                                 ddglatnr(dd, nblist->iinr[i]+ii),
 126                                 ddglatnr(dd, nblist->jjnr[j]));
 127                     }
 128                 }
 129             }
 130         }
 131         fflush(out);
 132     }
 133 }
 134
 135 static void set_mat(FILE *fp, int **mat, int i0, int ni, int j0, int nj,
 136                     gmx_bool bSymm, int shift)
 137 {
 138     int i, j;
 139
 140     for (i = i0; (i < i0+ni); i++)
 141     {
 142         for (j = j0; (j < j0+nj); j++)
 143         {
 144             if (mat[i][j] != 0)
 145             {
 146                 fprintf(fp, "mat[%d][%d] changing from %d to %d\n",
 147                         i, j, mat[i][j], shift+1);
 148             }
 149             mat[i][j] = shift+1;
 150             if (bSymm)
 151             {
 152                 mat[j][i] = 27-shift;
 153             }
 154         }
 155     }
 156 }
 157
 158
 159
 160 void dump_nblist(FILE *out, t_commrec *cr, t_forcerec *fr, int nDNL)
 161 {
 162 #if 0
 163     static FILE *fp = NULL;
 164     char         buf[STRLEN];
 165     int          n, i;
 166
 167     if (fp == NULL)
 168     {
 169         if (PAR(cr))
 170         {
 171             sprintf(buf, "nlist_n%d.txt", cr->nodeid);
 172         }
 173         else
 174         {
 175             sprintf(buf, "nlist.txt");
 176         }
 177         fp = gmx_fio_fopen(buf, "w");
 178     }
 179     fprintf(fp, "%s\n", header);
 180
 181     for (n = 0; (n < fr->nnblists); n++)
 182     {
 183         for (i = 0; (i < eNL_NR); i++)
 184         {
 185             write_nblist(fp, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
 186         }
 187     }
 188 #endif
 189     char buf[STRLEN];
 190     int  n, i;
 191
 192     fprintf(out, "%s\n", header);
 193
 194     for (n = 0; (n < fr->nnblists); n++)
 195     {
 196         for (i = 0; (i < eNL_NR); i++)
 197         {
 198             write_nblist(out, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
 199         }
 200     }
 201
 202 }