Re: Is the DCD file size consistent for consecutive runs?

From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Fri Oct 08 2010 - 04:27:54 CDT

On Thursday 07 October 2010 23:42:07 Jim Phillips wrote:
> Hi,
>
> The truncated DCD files are strange, since the trajectory, restart, and
> output writes are all called from the same function. I see that the close
> call on the dcd file wasn't error-checked. I'm adding that now so it will
> be in tonight's build to at least flag the errors.
>
> Do the log files for the broken trajectories include the line "CLOSING
> COORDINATE DCD FILE" and are there "WRITING COORDINATES TO DCD FILE AT
> STEP" lines where they should be?
>
> Thanks.
>
> -Jim

I just noticed that the truncated dcd files occurred every 90 runs starting
from 52+90=142 142+90=232 232+90=322 so the next might occur at 322+90=412

I am currently at run343 ...

Strange!

I attached a link to my python script just in case but I doubt it has anything
to do with the truncation.
http://olausson.de/scriptarchive/16-modeling/78-runibverbs-npgtpy
(Scroll to the bottom to download it as a file)

Cheers
Bjoern

-- 
Bjoern Olausson
Martin-Luther-Universitšt Halle-Wittenberg 
Fachbereich Biochemie/Biotechnologie
Kurt-Mothes-Str. 3
06120 Halle/Saale
Phone: +49-345-55-24942

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