[Pw_forum] max_time

[Axel Kohlmeyer]

On Wed, 27 Jun 2007, ÇÍÓÇä ÚÑíÞÇÊ wrote:

I> Dear Axel 
I> thank you for your patient and replaying ,I can
I> restart the jobs if it is relaxation by replacing
I> restart instead of from_scratch ,but I can`t do so if
I> the job is scf ,am I wrong ,what is EXIT.prefix file
I> ,can you give some references to read about.

what kind of calculations are you running, when 
you cannot complete a single point calculation within 
a week? what kind of machine are you running on?
are you running efficiently (i.e. not constantly
swapping?).

in that case, you may be better off, to either
investigate whether a less expensive method
(DFT-TB) can give you similar quality results 
or whether you can get access to a more powerful
machine/cluster.

to learn about the so-called softexit have a look
at the user's guide. e.g. at (right before 'Phonon calculations'):

http://www.quantum-espresso.org/wiki/index.php/Using_PWscf#Typical_cases

cheers,
   axel.

p.s.: first of all you should of course upgrade to the latest
version of quantum espresso.


I> best regard 
I> Ihsan
I> physics department-Jordan university 
I> 
I> 
I>        
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.