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37 /* This file is completely threadsafe - keep it that way! */
44 #include "gromacs/legacyheaders/force.h"
45 #include "gromacs/utility/smalloc.h"
46 #include "gromacs/legacyheaders/types/commrec.h"
47 #include "gromacs/legacyheaders/ns.h"
48 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/utility/fatalerror.h"
50 #include "gromacs/legacyheaders/macros.h"
51 #include "gromacs/utility/futil.h"
52 #include "gromacs/legacyheaders/names.h"
53 #include "gromacs/legacyheaders/domdec.h"
54 #include "gromacs/fileio/gmxfio.h"
56 #define header "Neighborlist:"
58 static void write_nblist(FILE *out, gmx_domdec_t *dd, t_nblist *nblist, int nDNL)
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;
66 fprintf(out, "ielec: %d, ivdw: %d, type: %d, Solvent opt: %s\n",
67 nblist->ielec, nblist->ivdw, nblist->type,
68 gmx_nblist_geometry_names[nblist->igeometry]);
69 fprintf(out, "nri: %d npair: %d\n", nblist->nri, nblist->nrj);
72 dd_zones = domdec_zones(dd);
74 for (zi = 0; zi < dd_zones->n; zi++)
76 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
79 for (zi = 0; zi < dd_zones->nizone; zi++)
81 zj0 = dd_zones->izone[zi].j0;
82 zj1 = dd_zones->izone[zi].j1;
83 for (zj = zj0; zj < zj1; zj++)
87 while (i < nblist->nri && nblist->iinr[i] < ca1[zi])
89 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
101 fprintf(out, "DD zone %d:", zi);
102 for (zj = zj0; zj < zj1; zj++)
104 fprintf(out, " %d %d", zj, np[zj]);
111 for (i = 0; i < nblist->nri; i++)
114 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
118 nj = nblist->jindex[i+1] - nblist->jindex[i];
119 fprintf(out, "i: %d shift: %d gid: %d nj: %d\n",
120 ddglatnr(dd, nblist->iinr[i]),
121 nblist->shift[i], nblist->gid[i], nj);
122 for (ii = 0; ii < nii; ii++)
124 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
126 fprintf(out, " i: %5d j: %5d\n",
127 ddglatnr(dd, nblist->iinr[i]+ii),
128 ddglatnr(dd, nblist->jjnr[j]));
137 static void set_mat(FILE *fp, int **mat, int i0, int ni, int j0, int nj,
138 gmx_bool bSymm, int shift)
142 for (i = i0; (i < i0+ni); i++)
144 for (j = j0; (j < j0+nj); j++)
148 fprintf(fp, "mat[%d][%d] changing from %d to %d\n",
149 i, j, mat[i][j], shift+1);
154 mat[j][i] = 27-shift;
162 void dump_nblist(FILE *out, t_commrec *cr, t_forcerec *fr, int nDNL)
165 static FILE *fp = NULL;
173 sprintf(buf, "nlist_n%d.txt", cr->nodeid);
177 sprintf(buf, "nlist.txt");
179 fp = gmx_fio_fopen(buf, "w");
181 fprintf(fp, "%s\n", header);
183 for (n = 0; (n < fr->nnblists); n++)
185 for (i = 0; (i < eNL_NR); i++)
187 write_nblist(fp, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
194 fprintf(out, "%s\n", header);
196 for (n = 0; (n < fr->nnblists); n++)
198 for (i = 0; (i < eNL_NR); i++)
200 write_nblist(out, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);