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37 /* This file is completely threadsafe - keep it that way! */
47 #include "types/commrec.h"
50 #include "gmx_fatal.h"
52 #include "gromacs/fileio/futil.h"
55 #include "gromacs/fileio/gmxfio.h"
57 #define header "Neighborlist:"
59 static void write_nblist(FILE *out, gmx_domdec_t *dd, t_nblist *nblist, int nDNL)
61 int i, nii, ii, j, zi, zj0, zj1, aj, zj, nj;
62 int ca1[DD_MAXZONE], np[DD_MAXZONE];
63 gmx_domdec_zones_t *dd_zones;
67 fprintf(out, "ielec: %d, ivdw: %d, type: %d, Solvent opt: %s\n",
68 nblist->ielec, nblist->ivdw, nblist->type,
69 gmx_nblist_geometry_names[nblist->igeometry]);
70 fprintf(out, "nri: %d npair: %d\n", nblist->nri, nblist->nrj);
73 dd_zones = domdec_zones(dd);
75 for (zi = 0; zi < dd_zones->n; zi++)
77 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
80 for (zi = 0; zi < dd_zones->nizone; zi++)
82 zj0 = dd_zones->izone[zi].j0;
83 zj1 = dd_zones->izone[zi].j1;
84 for (zj = zj0; zj < zj1; zj++)
88 while (i < nblist->nri && nblist->iinr[i] < ca1[zi])
90 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
102 fprintf(out, "DD zone %d:", zi);
103 for (zj = zj0; zj < zj1; zj++)
105 fprintf(out, " %d %d", zj, np[zj]);
112 for (i = 0; i < nblist->nri; i++)
115 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
119 nj = nblist->jindex[i+1] - nblist->jindex[i];
120 fprintf(out, "i: %d shift: %d gid: %d nj: %d\n",
121 ddglatnr(dd, nblist->iinr[i]),
122 nblist->shift[i], nblist->gid[i], nj);
123 for (ii = 0; ii < nii; ii++)
125 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
127 fprintf(out, " i: %5d j: %5d\n",
128 ddglatnr(dd, nblist->iinr[i]+ii),
129 ddglatnr(dd, nblist->jjnr[j]));
138 static void set_mat(FILE *fp, int **mat, int i0, int ni, int j0, int nj,
139 gmx_bool bSymm, int shift)
143 for (i = i0; (i < i0+ni); i++)
145 for (j = j0; (j < j0+nj); j++)
149 fprintf(fp, "mat[%d][%d] changing from %d to %d\n",
150 i, j, mat[i][j], shift+1);
155 mat[j][i] = 27-shift;
163 void dump_nblist(FILE *out, t_commrec *cr, t_forcerec *fr, int nDNL)
166 static FILE *fp = NULL;
174 sprintf(buf, "nlist_n%d.txt", cr->nodeid);
178 sprintf(buf, "nlist.txt");
180 fp = gmx_fio_fopen(buf, "w");
182 fprintf(fp, "%s\n", header);
184 for (n = 0; (n < fr->nnblists); n++)
186 for (i = 0; (i < eNL_NR); i++)
188 write_nblist(fp, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
195 fprintf(out, "%s\n", header);
197 for (n = 0; (n < fr->nnblists); n++)
199 for (i = 0; (i < eNL_NR); i++)
201 write_nblist(out, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);