Bug #766


Added by Thereza Soares about 9 years ago. Updated almost 9 years ago.

analysis tools
Target version:
Affected version - extra info:
Affected version:



I have been told to contact this list because of a possible bug in g_disre. Below is the email I have exchanged with Justin Lemkul. If there is any additional info one may need please drop me an email. A big thanks,

Thereza Soares wrote:
Hi There,

I would like to compare my ensemble of (unrestrained) MD structures against
experimental NOE distances. For that, I have added the distance_restraints
block to my *.top file such as:

;ai aj type index type‚ low up1 up2 fac
33 31 1 0 1 0.0 3.000 1.2 0.4
35 31 1 1 1 0.0 2.500 0.7 0.3

I have also added the disre options below to the *.mdp file used to generate
a new tpr for the NOE analysis

disre = Simple
disre-weighting = Equal
disre-mixed = no
disre-fc = 1000
disre-tau = 0
nstdisreout = 1

When I run g_disre -s proton.tpr -f trj.pdb, it reads the tpr file and gives
a bus error ... I am copying the entire mdp file in case someone can point me
out what is wrong with it.

There is nothing wrong with the .mdp file. There is likely a bug in the g_disre
code somewhere, as is usually the case with immediate bus errors or segmentation

I would appreciate any suggestions on what maybe wrong here,

You haven't mentioned which version of Gromacs you're using, but if it is not
4.5.4 (the latest), please try again with this version. If you are using 4.5.4
or the error persists, please file an issue report on and
include your .tpr and .pdb files necessary to reproduce the problem.


-- ========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at] | (540) 231-9080

======================================== (297 KB) Thereza Soares, 06/27/2011 06:10 PM
proton.tpr (258 KB) proton.tpr Thereza Soares, 06/27/2011 06:10 PM
plb.pdb (59.6 KB) plb.pdb Thereza Soares, 06/27/2011 06:10 PM

Associated revisions

Revision b8760aac (diff)
Added by Mark Abraham almost 9 years ago

Fixed g_disre dereferencing cr

mdrun uses some code in common with g_disre, and some code that deals
with PD vs DD has to use cr. g_disre sets cr to NULL, of course, and
the common code just needs to be sensitive to that and test for NULL
before using it.

IssueID #766

Change-Id: Ia92bd1d18ba8085d285f37b14897f384a71c64ce


#1 Updated by Justin Lemkul about 9 years ago

  • Category set to analysis tools
  • Target version set to 4.5.5
  • Affected version - extra info set to release-4-5-patches

gdb indicates:

Program received signal EXC_BAD_ACCESS, Could not access memory.
Reason: KERN_PROTECTION_FAILURE at address: 0x00000004
0x0065aa7a in init_disres (fplog=0xa01564c0, mtop=0xbfffeddc, ir=0xbfffeefc, cr=0x0, bPartDecomp=0, fcd=0xbfffed04, state=0x0) at disre.c:130
130        if (PAR(cr) && !bPartDecomp)
(gdb) info args
fplog = (FILE *) 0xa01564c0
mtop = (const gmx_mtop_t *) 0xbfffeddc
ir = (t_inputrec *) 0xbfffeefc
cr = (const t_commrec *) 0x0
bPartDecomp = 0
fcd = (t_fcdata *) 0xbfffed04
state = (t_state *) 0x0
(gdb) backtrace
#0  0x0065aa7a in init_disres (fplog=0xa01564c0, mtop=0xbfffeddc, ir=0xbfffeefc, cr=0x0, bPartDecomp=0, fcd=0xbfffed04, state=0x0) at disre.c:130
#1  0x00255c61 in gmx_disre (argc=1, argv=0xbffff3d0) at gmx_disre.c:686
#2  0x00001ffe in main (argc=5, argv=0xbffff3d0) at g_disre.c:49

#2 Updated by Mark Abraham almost 9 years ago

  • Status changed from New to 3
  • Assignee set to Mark Abraham

This was an easy one. cr was being dereferenced without checking for NULL, because mdrun can assume cr is non-NULL and g_disre sets it to NULL, and they each share some code.

#3 Updated by Rossen Apostolov almost 9 years ago

  • Status changed from 3 to Closed

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