[Pw_forum] Query about restarting vc-relax

[Axel Kohlmeyer]

On Thu, 17 Apr 2008, Phillip English wrote:

PE> Dear users and developers,
PE> 
PE>  
PE> 
PE> I'm new to using PWscf, and I've been attempting to run some basic
PE> calculations of TiO2 and its two predominant polymorphs, rutile and anatase.
PE> I'm having no trouble running 'scf', 'relax', and 'vc-relax' calculations
PE> for the rutile polymorph, as it finishes within one period of the time
PE> allocated to me on our supercomputers. However, anatase takes a little bit
PE> longer, so it is being cut off mid-calculation by the queueing system. From

phillip,

please consider setting the 'max_seconds' flag to a value
of, say, 15 mins less than the maximum run time of your
batch job. this way you make sure that the job stops cleanly
and is thus cleanly restartable. i don't know whether this will
solve your problem, but it might cure future problems when
you jobs get randomly killed in the middle of writing a restart
for example.

cheers,
    axel.

p.s.: if this is a real bug, it would be nice to know which
OS/compiler/QE-version this relates to. perhaps it has been
found and fixed already in the cvs version?

PE> what I understand, this is what the restart_mode='restart' flag is for, so I
PE> have tried using that to restart my calculation.
PE> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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