2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
37 /* This file is completely threadsafe - keep it that way! */
43 #include "gromacs/fileio/gmxfio.h"
44 #include "gromacs/legacyheaders/domdec.h"
45 #include "gromacs/legacyheaders/force.h"
46 #include "gromacs/legacyheaders/macros.h"
47 #include "gromacs/legacyheaders/names.h"
48 #include "gromacs/legacyheaders/nrnb.h"
49 #include "gromacs/legacyheaders/ns.h"
50 #include "gromacs/legacyheaders/types/commrec.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/futil.h"
53 #include "gromacs/utility/smalloc.h"
55 #define header "Neighborlist:"
57 static void write_nblist(FILE *out, gmx_domdec_t *dd, t_nblist *nblist, int nDNL)
59 int i, nii, ii, j, zi, zj0, zj1, aj, zj, nj;
60 int ca1[DD_MAXZONE], np[DD_MAXZONE];
61 gmx_domdec_zones_t *dd_zones;
65 fprintf(out, "ielec: %d, ivdw: %d, type: %d, Solvent opt: %s\n",
66 nblist->ielec, nblist->ivdw, nblist->type,
67 gmx_nblist_geometry_names[nblist->igeometry]);
68 fprintf(out, "nri: %d npair: %d\n", nblist->nri, nblist->nrj);
71 dd_zones = domdec_zones(dd);
73 for (zi = 0; zi < dd_zones->n; zi++)
75 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
78 for (zi = 0; zi < dd_zones->nizone; zi++)
80 zj0 = dd_zones->izone[zi].j0;
81 zj1 = dd_zones->izone[zi].j1;
82 for (zj = zj0; zj < zj1; zj++)
86 while (i < nblist->nri && nblist->iinr[i] < ca1[zi])
88 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
100 fprintf(out, "DD zone %d:", zi);
101 for (zj = zj0; zj < zj1; zj++)
103 fprintf(out, " %d %d", zj, np[zj]);
110 for (i = 0; i < nblist->nri; i++)
113 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
117 nj = nblist->jindex[i+1] - nblist->jindex[i];
118 fprintf(out, "i: %d shift: %d gid: %d nj: %d\n",
119 ddglatnr(dd, nblist->iinr[i]),
120 nblist->shift[i], nblist->gid[i], nj);
121 for (ii = 0; ii < nii; ii++)
123 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
125 fprintf(out, " i: %5d j: %5d\n",
126 ddglatnr(dd, nblist->iinr[i]+ii),
127 ddglatnr(dd, nblist->jjnr[j]));
136 static void set_mat(FILE *fp, int **mat, int i0, int ni, int j0, int nj,
137 gmx_bool bSymm, int shift)
141 for (i = i0; (i < i0+ni); i++)
143 for (j = j0; (j < j0+nj); j++)
147 fprintf(fp, "mat[%d][%d] changing from %d to %d\n",
148 i, j, mat[i][j], shift+1);
153 mat[j][i] = 27-shift;
161 void dump_nblist(FILE *out, t_commrec *cr, t_forcerec *fr, int nDNL)
164 static FILE *fp = NULL;
172 sprintf(buf, "nlist_n%d.txt", cr->nodeid);
176 sprintf(buf, "nlist.txt");
178 fp = gmx_fio_fopen(buf, "w");
180 fprintf(fp, "%s\n", header);
182 for (n = 0; (n < fr->nnblists); n++)
184 for (i = 0; (i < eNL_NR); i++)
186 write_nblist(fp, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
193 fprintf(out, "%s\n", header);
195 for (n = 0; (n < fr->nnblists); n++)
197 for (i = 0; (i < eNL_NR); i++)
199 write_nblist(out, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);