All right, thank you. Best regards, Pascal > Le 24 févr. 2022 à 18:20, Peter Blaha <[email protected]> a écrit : > > What you need is always to finish a complete "step" (19 scf cycles, which can > be done highly parallel). > > optimize_abc -n 1 ..... > > would do this. This command can be repeated until you find convergence. > (If it crashes after more than 1 step, you can still continue, but all > calculations after a full step will be lost. > If you "see" that a step has finished (parabol_fit done) but it is clear that > another one will not within the time limit, you can kill the whole job and > submit another one. > > Regards > Peter Blaha > > Am 24.02.2022 um 14:08 schrieb pboulet: >> Dear all, >> I am optimizing an orthorhombic structure with optimize_abc (wien2k_21). As >> the structure is big I suspect the job will not finish before the queue >> reaches the CPU time limit of 24 hours. >> The command I use is: >> optimize_abc_lapw -t 3 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1.0 -min" >> Can I continue the run properly with optimize_abc_lapw when the queue will >> stop the job, for instance with the command: >> optimize_abc_lapw -t 3 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1.0 -min" >> ? >> If not, is there a way? >> Thank you for your hints, >> Best regards >> Pascal >> Pascal Boulet >> — >> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/ >> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 >> Marseille - FRANCE >> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 >> Email : [email protected] <mailto:[email protected]> >> <mailto:[email protected] <mailto:[email protected]>> >> _______________________________________________ >> Wien mailing list >> [email protected] <mailto:[email protected]> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> <http://www.mail-archive.com/[email protected]/index.html> > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: [email protected] <mailto:[email protected]> > WIEN2k: http://www.wien2k.at <http://www.wien2k.at/> > WWW: http://www.imc.tuwien.ac.at <http://www.imc.tuwien.ac.at/> > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > [email protected] <mailto:[email protected]> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > <http://www.mail-archive.com/[email protected]/index.html> Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : [email protected] <mailto:[email protected]>
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