Thanks for all your kind suggestions and I think I will try the terminal command first instead of w2web with an "execution type".
Best regards, On Wed, Mar 19, 2014 at 1:00 AM, Peter Blaha <[email protected]>wrote: > Yes, it is possible to configure w2web with an "execution type" which you > would have to program so that it communicates properly with your queuing > system of your supercomputer. > Some guidelines are explained in the UG and some rough templates are > provided. > > However: I would NOT do this job. > > w2web is meant as a "beginners tool", in particular for setting up a > calculation and for calculating some properties (DOS, bands, spectra), > which otherwise would require a couple of proper steps, which are difficult > for a novice user. > > The scf calculation, however is done by ONE very simple command (run_lapw > or runsp_lapw) and can and probably should be done "by hand". > > On the faq page of www.wien2k.at there are some templates how one can > setup a job for some queuing systems. Basically all those queuing systems > are VERY similar, but may need some special adaptations according to the > specific computer installation (setting of system variables, ...). > > The basic idea is that this script will create a .machines file on the > fly, but of course you have to specify how many cores you want to use and > how they should be divided into k-parallel and mpi-parallel modes. > > Please read for this the parallelization section in the UG. > > Then try to use one of the scripts at the faq page as template. > > > On 03/17/2014 06:16 PM, Minghao Zhang wrote: > >> Dear WIEN2K users, >> >> We are now a new user of running WIEN2K package and are struggling with >> how to use w2web interface to make k points and mpi parallel running on >> the super computer not locally. Our super computer is based on SGE and >> job queue system. >> >> So first of all is it possible to make parallel running through w2web >> interface directly? >> >> Secondly, I checked the description on the user guide for this part, it >> said we need to make some execution type on the configuration tab. could >> any experienced user give us some hints about this point or even an >> example and description of how to use this execution type? >> >> And if I use w2web interface to direct do parallel running, do I need to >> create and edit a so called .machine file in the working folder? >> >> Look forward to your reply and Best regards, >> >> -- >> Minghao, Zhang, Graduate Student. >> Department of NanoEngineering >> University of California, San Diego >> SME Building, room 242C >> 9500 Gilman Drive >> La Jolla, CA 92093 >> Cell: 858-956-9058 >> e-mail: [email protected] <mailto:[email protected]> >> >> Group website: http://ne.ucsd.edu/smeng/ >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/ >> [email protected]/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] WWW: http://info.tuwien.ac.at/ > theochem/ > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > -- Minghao, Zhang, Graduate Student. Department of NanoEngineering University of California, San Diego SME Building, room 242C 9500 Gilman Drive La Jolla, CA 92093 Cell: 858-956-9058 e-mail: [email protected] <[email protected]> Group website: http://ne.ucsd.edu/smeng/
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