[gmx-users] Problem with different version!!

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 16 00:49:06 CET 2009

This error has been reported before.  If you search the list archive, you will 
quickly find:


It is probably better to run simulations under a single, continuous version (the 
latest that you have available).  That way you can be sure that you are not 
utilizing different features and are making use of the latest bug fixes.


Shaghayegh Vafaei wrote:
> Hi all,
> I apologize in advance if my question has been asked before.
> I don't follow all the questions and I am sorry.
> Recently I have faced problem with g_clustsize command in Gromacs.
> I've used the command as below and I've gotten the error :
>> g_clustsize_d -f drg -s drg -nc nclut -mc maxclust -ac avclust -cut 0.45 -mol
> -n drg
> Reading frame       0 time    0.000   Reading file drg.tpr, VERSION 4.0 (single
> precision)
> Reading file drg.tpr, VERSION 4.0 (single precision)
> Using molecules rather than atoms. Not reading index file drg.ndx
> Last frame       2000 time 20000.000
> cmid: 1, cmax: 1, max_size: 1
> Back Off! I just backed up csize.xpm to ./#csize.xpm.2#
> -------------------------------------------------------
> Program g_clustsize_d, VERSION 4.0
> Source code file: matio.c, line: 533
> Fatal error:
> Lo: 0.000000, Mid: 1.000000, Hi: 1.000000
> I have done some part of my simulation with the last version and some part with
> the latest one. So I decided to check whether there is a problem with my new
> .tpr file. But,when I want to read my new version .tpr file with g_clustsize
> from old version, it doesn't work. This doesn't make sense for me .
> I appreciate your help,
> Shaqayeq
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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