RE: AMBER: Problem during Production

From: Ross Walker <>
Date: Sat, 24 Sep 2005 08:54:38 -0700

Dear Pragati

> At 59.800 PS suddenly the simulation stops without a proper
> termination
> ...
> write start: can't write file
> apparent state: unit 15 named mden

This is the error, it could not write the next frame in the file to disk. I
suspect one of two things has caused this. Either you have run out of disk
space / filled your quota. Check with 'df -h' and 'quota -v'. Alternatively
you are writing to the mden file so frequently that the file has exceeded 2
GB in size and you are running on a 32 bit machine where you haven't
compiled things for large file support.

Check the file and see if it is 2GB in size. If it is the simplest solution
is not to write to the mden file on every frame. Set ntwe=1000 or so. You
should think whether you really need the mden file though. The data is in
the output file and unless you really need info on every step of the
simulation for a specific reason you probably don't need it.

All the best

|\oss Walker

| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel: +1 858 784 8889 | EMail:- |
| | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.

The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sat Sep 24 2005 - 17:53:00 PDT
Custom Search