Bug Summary

File:gromacs/mdlib/wnblist.c
Location:line 87, column 59
Description:The right operand of '<' is a garbage value

Annotated Source Code

1/*
2 * This file is part of the GROMACS molecular simulation package.
3 *
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.
10 *
11 * GROMACS is free software; you can redistribute it and/or
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36 */
37/* This file is completely threadsafe - keep it that way! */
38#ifdef HAVE_CONFIG_H1
39#include <config.h>
40#endif
41
42#include <stdio.h>
43#include <string.h>
44#include "force.h"
45#include "gromacs/utility/smalloc.h"
46#include "types/commrec.h"
47#include "ns.h"
48#include "nrnb.h"
49#include "gromacs/utility/fatalerror.h"
50#include "macros.h"
51#include "gromacs/utility/futil.h"
52#include "names.h"
53#include "domdec.h"
54#include "gromacs/fileio/gmxfio.h"
55
56#define header"Neighborlist:" "Neighborlist:"
57
58static 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_MAXZONE8], np[DD_MAXZONE8];
62 gmx_domdec_zones_t *dd_zones;
63
64 if (nblist->nri > 0)
7
←
Taking true branch
→
65 {
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);
70 if (dd)
8
←
Assuming 'dd' is non-null
→
9
←
Taking true branch
→
71 {
72 dd_zones = domdec_zones(dd);
73
74 for (zi = 0; zi < dd_zones->n; zi++)
10
←
Loop condition is false. Execution continues on line 78
→
75 {
76 ca1[zi] = dd->cgindex[dd_zones->cg_range[zi+1]];
77 }
78 i = 0;
79 for (zi = 0; zi < dd_zones->nizone; zi++)
11
←
Loop condition is true. Entering loop body
→
80 {
81 zj0 = dd_zones->izone[zi].j0;
82 zj1 = dd_zones->izone[zi].j1;
83 for (zj = zj0; zj < zj1; zj++)
12
←
Loop condition is false. Execution continues on line 87
→
84 {
85 np[zj] = 0;
86 }
87 while (i < nblist->nri && nblist->iinr[i] < ca1[zi])
13
←
The right operand of '<' is a garbage value
88 {
89 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
90 {
91 aj = nblist->jjnr[j];
92 zj = zj0;
93 while (aj >= ca1[zj])
94 {
95 zj++;
96 }
97 np[zj]++;
98 }
99 i++;
100 }
101 fprintf(out, "DD zone %d:", zi);
102 for (zj = zj0; zj < zj1; zj++)
103 {
104 fprintf(out, " %d %d", zj, np[zj]);
105 }
106 fprintf(out, "\n");
107 }
108 }
109 if (nDNL >= 2)
110 {
111 for (i = 0; i < nblist->nri; i++)
112 {
113 nii = 1;
114 if (nDNL >= 3 && nblist->igeometry != GMX_NBLIST_GEOMETRY_PARTICLE_PARTICLE)
115 {
116 nii = 3;
117 }
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++)
123 {
124 for (j = nblist->jindex[i]; (j < nblist->jindex[i+1]); j++)
125 {
126 fprintf(out, " i: %5d j: %5d\n",
127 ddglatnr(dd, nblist->iinr[i]+ii),
128 ddglatnr(dd, nblist->jjnr[j]));
129 }
130 }
131 }
132 }
133 fflush(out);
134 }
135}
136
137static void set_mat(FILE *fp, int **mat, int i0, int ni, int j0, int nj,
138 gmx_bool bSymm, int shift)
139{
140 int i, j;
141
142 for (i = i0; (i < i0+ni); i++)
143 {
144 for (j = j0; (j < j0+nj); j++)
145 {
146 if (mat[i][j] != 0)
147 {
148 fprintf(fp, "mat[%d][%d] changing from %d to %d\n",
149 i, j, mat[i][j], shift+1);
150 }
151 mat[i][j] = shift+1;
152 if (bSymm)
153 {
154 mat[j][i] = 27-shift;
155 }
156 }
157 }
158}
159
160
161
162void dump_nblist(FILE *out, t_commrec *cr, t_forcerec *fr, int nDNL)
163{
164#if 0
165 static FILE *fp = NULL((void*)0);
166 char buf[STRLEN4096];
167 int n, i;
168
169 if (fp == NULL((void*)0))
170 {
171 if (PAR(cr)((cr)->nnodes > 1))
172 {
173 sprintf(buf, "nlist_n%d.txt", cr->nodeid);
174 }
175 else
176 {
177 sprintf(buf, "nlist.txt");
178 }
179 fp = gmx_fio_fopen(buf, "w");
180 }
181 fprintf(fp, "%s\n", header"Neighborlist:");
182
183 for (n = 0; (n < fr->nnblists); n++)
184 {
185 for (i = 0; (i < eNL_NR); i++)
186 {
187 write_nblist(fp, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
188 }
189 }
190#endif
191 char buf[STRLEN4096];
192 int n, i;
193
194 fprintf(out, "%s\n", header"Neighborlist:");
195
196 for (n = 0; (n < fr->nnblists); n++)
1
Loop condition is true. Entering loop body
→
197 {
198 for (i = 0; (i < eNL_NR); i++)
2
←
Loop condition is true. Entering loop body
→
3
←
Loop condition is true. Entering loop body
→
4
←
Loop condition is true. Entering loop body
→
5
←
Loop condition is true. Entering loop body
→
199 {
200 write_nblist(out, cr->dd, &fr->nblists[n].nlist_sr[i], nDNL);
6
←
Calling 'write_nblist'
→
201 }
202 }
203
204}