Re: [Wien] BSE
Thanks. On Tue, Mar 22, 2016 at 3:39 AM, Peter Blaha wrote: > Hard to say. > > Please note: BSE is run only once (or a few times to check convergence), but > no scf cycle and in particular no structure optimization. Thus TIME is > usually not so much of a problem, but it is "quality" of computer. > > A 16 atom cell for BSE needs probably huge memory and you may need at least > 512 cores (32 nodes a 16 cores, each with 64-128GB RAM) with a FAST > infiniband for 3 days for a single run. > > And: it does NOT run on 64 cores only (even not in 3 weeks) > it does not run without fast network > > > > > On 03/22/2016 11:11 AM, Yundi Quan wrote: >> >> I have a unit cell with 16 atoms and I ran my jobs on a cluster which >> charges around 0.02 dollar per CPU hour. I guess it would be too >> expensive to do the BSE calculation. >> >> >> >> On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha >> wrote: >>> >>> I updatedwww.wien2k.at/reg_user >>> >>> For BSE the same conditions apply as for the NCM code. >>> >>> Please be aware, BSE requires even for the simplest systems a big cluster >>> with 64-512 cores and you really need to know how to install and run big >>> mpi >>> parallel programs. >>> The documentation is quite incomplete and pits and pieces exists coming >>> from >>> different users / times, so not all info may be up to date. >>> >>> Regards >>> >>> On 03/18/2016 08:32 AM, Yundi Quan wrote: How to download BSE code? I can't find it on the WIEN2k download page. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >>> >>> -- >>> >>> ___ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] BSE
Hard to say. Please note: BSE is run only once (or a few times to check convergence), but no scf cycle and in particular no structure optimization. Thus TIME is usually not so much of a problem, but it is "quality" of computer. A 16 atom cell for BSE needs probably huge memory and you may need at least 512 cores (32 nodes a 16 cores, each with 64-128GB RAM) with a FAST infiniband for 3 days for a single run. And: it does NOT run on 64 cores only (even not in 3 weeks) it does not run without fast network On 03/22/2016 11:11 AM, Yundi Quan wrote: I have a unit cell with 16 atoms and I ran my jobs on a cluster which charges around 0.02 dollar per CPU hour. I guess it would be too expensive to do the BSE calculation. On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha wrote: I updatedwww.wien2k.at/reg_user For BSE the same conditions apply as for the NCM code. Please be aware, BSE requires even for the simplest systems a big cluster with 64-512 cores and you really need to know how to install and run big mpi parallel programs. The documentation is quite incomplete and pits and pieces exists coming from different users / times, so not all info may be up to date. Regards On 03/18/2016 08:32 AM, Yundi Quan wrote: How to download BSE code? I can't find it on the WIEN2k download page. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] BSE
I have a unit cell with 16 atoms and I ran my jobs on a cluster which charges around 0.02 dollar per CPU hour. I guess it would be too expensive to do the BSE calculation. On Tue, Mar 22, 2016 at 2:59 AM, Peter Blaha wrote: > I updatedwww.wien2k.at/reg_user > > For BSE the same conditions apply as for the NCM code. > > Please be aware, BSE requires even for the simplest systems a big cluster > with 64-512 cores and you really need to know how to install and run big mpi > parallel programs. > The documentation is quite incomplete and pits and pieces exists coming from > different users / times, so not all info may be up to date. > > Regards > > On 03/18/2016 08:32 AM, Yundi Quan wrote: >> >> How to download BSE code? I can't find it on the WIEN2k download page. >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -- > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] BSE
I updatedwww.wien2k.at/reg_user For BSE the same conditions apply as for the NCM code. Please be aware, BSE requires even for the simplest systems a big cluster with 64-512 cores and you really need to know how to install and run big mpi parallel programs. The documentation is quite incomplete and pits and pieces exists coming from different users / times, so not all info may be up to date. Regards On 03/18/2016 08:32 AM, Yundi Quan wrote: How to download BSE code? I can't find it on the WIEN2k download page. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html