Re: NAMD crashes when writing restart file and dcdfreq is 1

From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Tue May 24 2011 - 13:39:51 CDT

I can't reproduce this locally, but there was an unchecked remove call on
Windows that was hiding the real error. Please try this binary and you
should see a potentially useful "Error on removing file" message:

http://www.ks.uiuc.edu/~jim/tmp/NAMD_build_2011-May-24-5534/NAMD_2.8b3_Win32-multicore.zip

-Jim

On Tue, 24 May 2011, Ajasja LjubetiÄ~M wrote:

> Thank you, this fixes the problem!
>
> There is another issue I noticed while playing around with the test case.
> It's probably not very relevant for "real life" simulations, but still:
>
> If I set the restart frequency below 100 steps (lets say to 1) I get the
> following errors
>
> (restartfreq 1)
> WRITING VELOCITIES TO RESTART FILE AT STEP 443
> ERROR: Error on renaming file out/run/ampCRASH.restart.coor to
> out/run/ampCRASH.restart.coor.old: File exists
> FATAL ERROR: Unable to open binary file out/run/ampCRASH.restart.coor: File
> exists
>
> OR
>
> (restartfreq 10)
> WRITING VELOCITIES TO RESTART FILE AT STEP 18430
> ERROR: Error on renaming file out/run/ampCRASH.restart.vel to
> out/run/ampCRASH.restart.vel.old: File exists
> FATAL ERROR: Unable to open binary file out/run/ampCRASH.restart.vel: File
> exists
>
>
> The step at which this happens is random, but it crashes sooner, if
> restartfreq is smaller.
> I tested this with 2.7 and with the 2.8b3 you have sent me. Both crash in
> the same way.
>
> Thank you & best regards,
> Ajasja

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