Sv: Re: [gmx-users] double and single precision

Edvin Erdtman Edvin.Erdtman at
Mon Feb 20 09:29:28 CET 2012


So the best I can do now is to recreate the first part, and rerun "new"
the simulations?


Dr. Edvin Erdtman
Instutitionen Ingenjörshögskolan
501 90 BORÅS

>>> 2012-02-20 kl. 09:26, skrev Mark Abraham <Mark.Abraham at>
> On 20/02/2012 7:19 PM, Edvin Erdtman wrote:
> > Hi
> >
> > I have been running GMX in double precision and by mistake an
> > of a run in single precision was written to the same files.
> >
> > When I run for example gmxcheck or g_energy I get the following
> > after the program has scanned through the double part:
> >
> > Fatal error:
> > Energy header magic number mismatch, this is not a GROMACS edr
> > If you want to use the correct frames before the corrupted frame
> > avoid this fatal error set the env.var. GMX_ENX_NO_FATAL
> > For more information and tips for troubleshooting, please check
> > website at 
> > Can I do something to divide the file into a double and a single
> We should probably put in a check to prevent this occurring (and an 
> environment variable to override it?).
> I expect you can get the first part back through using eneconv -e and

> the above environment variable.
> I can't think of a way to access the second (and subsequent) parts 
> without writing new code - but perhaps that code should exist anyway,

> emitting a warning that a change of precision was detected.
> Mark
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