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

[Edvin Erdtman]

Hi

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

/Edvin

-- 
Dr. Edvin Erdtman
Instutitionen Ingenjörshögskolan
501 90 BORÅS


>>> 2012-02-20 kl. 09:26, skrev Mark Abraham <Mark.Abraham at anu.edu.au>
:
> On 20/02/2012 7:19 PM, Edvin Erdtman wrote:
> > Hi
> >
> > I have been running GMX in double precision and by mistake an
extension
> > 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
error
> > after the program has scanned through the double part:
> >
> > Fatal error:
> > Energy header magic number mismatch, this is not a GROMACS edr
file
> > If you want to use the correct frames before the corrupted frame
and
> > avoid this fatal error set the env.var. GMX_ENX_NO_FATAL
> > For more information and tips for troubleshooting, please check
the
> > GROMACS
> > website at http://www.gromacs.org/Documentation/Errors 
> > Can I do something to divide the file into a double and a single
part?
> 
> 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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