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> -- ======================================================================= 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.