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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