[gmx-users] disk space check

[Anton Feenstra]

Dmitry Kovaskyy wrote:
> Hi, there
> 
> Often one can get MD crush due to "no space" on a hard disk.
> 
> I'm wondering that it could be usefull to include a final files size
> checking in grompp.
> I mean some option ( let it be "-disk"), when is turned on in grompp run,
> will write the size of expected final edr, trr, xtc, etc. file sizes.

grompp could simply print it out as yet another one of the many
messages that it already spins over your screen... ;-) If you have
a little C programming experience, you should be able to do it yourself
(the maths aren't that hard), once you locate the part in grompp where
all the necesary info is there.

In practice I don't see that much use in it. After running a bit with
one system, you know the space requirements. And you would anyhow still
run the risk of one of the other users filling the disk...


-- 
Groetjes,

Anton
  ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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