[gmx-users] g_energy floating exception

Sergio Oyama Junior oyama at lnls.br
Tue Apr 23 02:42:34 CEST 2002

Hi Erik,

I apologize for the delay of my reply. I have been doing some tests and
noticed some interesting aspects of this problem. Unfortunately, the
compilation with the "-g" flags didn't result in a functional binary in my
system. However, I have observed that the occurrence of this floating
exception depends on the energy file size. The amazing point is that
g_energy from v3.1.3 does work with very short or very large files. For
example, with a file generated by 5 steps of minimization (just as a test)
the program works. Also, it does work well with energy files resulting from
simulations of 1 ns or higher. The exception occurs with calculations are
done in the time range of 100 to 800 ps, as far as I have tested. Isn't it

There's another question I would like to address you. I'm having another
kind of problem with g_disre. This program results in core dumped regardless
the  size of the trajectory. Do you know what could be the problem?

Thank you for your attention!


----- Original Message -----
From: "Erik Lindahl" <lindahl at stanford.edu>
To: "Lynne E. Bilston" <l.bilston at unsw.edu.au>
Cc: "Sergio Oyama Junior" <oyama at lnls.br>; <gmx-users at gromacs.org>
Sent: Thursday, April 18, 2002 9:34 PM
Subject: Re: [gmx-users] g_energy floating exception

> Hi,
> I've compiled g_energy under Tru64 5.1 using Compaq C, both version
> 6.4-009 and version V6.4-014. (system driver V6.4-008 and V6.4-215,
> respectively.), but I can't repeat the crash - everything works
> perfectly with the file Sergio sent me.
> Sergio, could you try to compile without any optimization and see if the
> problem persists?
> I.e., set:
> CFLAGS="-g"
> LDFLAGS="-g"  (or just "" if it complains about -g - but set it to
> something!)
> And Lynne, do I understand you right that the g_energy binary that
> worked on Bert's system didn't work on yours? (you basically got fp
> error on anything you tried?) Do you know if it was statically or
> dynamically linked (check the approximate size of the file if you don't
> know)?
> Cheers,
> Erik
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