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

From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Tue May 24 2011 - 07:25:25 CDT

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

On Sat, May 21, 2011 at 00:09, Jim Phillips <jim_at_ks.uiuc.edu> wrote:

> Hi again,
>
> Please try this binary to confirm it fixes your issue. Thanks!
>
>
> http://www.ks.uiuc.edu/~jim/tmp/NAMD_build.may_21/NAMD_2.8b3_Win32-multicore.zip
>
>
> -Jim
>
>
> On Fri, 20 May 2011, Ajasja Ljubeti~M wrote:
>
> Dear NAMD developers,
>>
>> NAMD crashes after writing the restart file if dcdfreq is set to 1. If I
>> set
>> dcdfreq to 10 the simulation runs OK.
>> The log file contains no errors.
>>
>> I tested this using the 2.8b3 release (as well as 2.8b2 and 2.7) on win32.
>> I'm attaching shorted logs. The test case is available
>> here<http://www.ijs.si/ijs/dept/epr/ajasja/mails/NAMD/test.7z>
>> .
>>
>> Best regards,
>> Ajasja
>>
>


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