Re: [Wien] new script optimize_abc_lapw
Dear Prof. Blaha, Thank you for the explanation. The general idea was hard to get from the UG. Sincerely Mikhail >Пятница, 15 октября 2021, 19:37 +03:00 от Peter Blaha >: > >I think (hope) the parallelization of this script is well described in >the UG or simply in the "online help" using -h switch. It has multiple >options and levels for parallelization: > >psi11:/psi11/scratch> optimize_abc -h >USAGE: optimize_abc [-h -t 2/3 -sp -p -n X -FC X -d X -ctest X Y Z >-ana X -j "run_lapw -p ..." ] >optimizes a,(b),c lattice parameters >-p requires the presence of .machines (single jobstep) and > .machines_1...4 (9) for 4 (9) parallel jobsteps in the 2D (3D) case > >The script makes a scf calculation for the present lattice parameter in >the case directory. This calculation uses the standerd .machines file >when specifying "run_lapw -p" as job. > >However, then it has to make changes in 4 (or 9 for the 3Dcase) >directions. This can be done in serial or in parallel (using the -p >switch of optimize_abc). So with -p it will span 4 (9) run_lapw jobs in >parallel. >If you still have more cores available, you can in addition supply >.machines_1, .machines_2, ...4 (9) files. > >So suppose you have 4 nodes with 16 cores each, you could put into each >of these .machine_X files 16 different cores (eg. in mpi), but run 4 mpi >jobs in parallel. >In addition you create a .machines with all 64 cores for the "starting >job" (at least if it is still efficient for your example. Remember: a >very small cell will run MUCH LONGER in mpi with 64 cores (or even >crash) then on fewer cores. > >The "task" parallelization is MUCH more efficient then heavy mpi >parallelization. > > > >Am 15.10.2021 um 17:28 schrieb Mikhail Nestoklon: >> Dear wien2k community, >> I am trying to use new script optimize_abc_lapw on a cluster. Something >> in its behavior in terms of computer power consumption confused me and I >> am checking how it actually works. I realized that at some point (at >> least when ‘doing x-zchange’) it runs lapw0 and lapw1c and not >> lapw0_mpi, etc. The most strange part is that when it starts it >> correctly uses mpi versions of the programs. >> Is this correct behavior? >> I run the script as ‘optimize_abc_lapw -p’ at the end of slurm script >> which prepares .machines file. >> The structure is hexagonal. >> >> Thank you in advance. >> Sincerely yours, >> Mikhail Nestoklon >> >> ___ >> 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 >> > >-- >-- >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.at WIEN2k: http://www.wien2k.at >WWW: http://www.imc.tuwien.ac.at >- >___ >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
[Wien] new script optimize_abc_lapw
Dear wien2k community, I am trying to use new script optimize_abc_lapw on a cluster. Something in its behavior in terms of computer power consumption confused me and I am checking how it actually works. I realized that at some point (at least when ‘doing x-zchange’) it runs lapw0 and lapw1c and not lapw0_mpi, etc. The most strange part is that when it starts it correctly uses mpi versions of the programs. Is this correct behavior? I run the script as ‘optimize_abc_lapw -p’ at the end of slurm script which prepares .machines file. The structure is hexagonal. Thank you in advance. Sincerely yours, Mikhail Nestoklon ___ 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] new script optimize_abc_lapw
I think (hope) the parallelization of this script is well described in the UG or simply in the "online help" using -h switch. It has multiple options and levels for parallelization: psi11:/psi11/scratch> optimize_abc -h USAGE: optimize_abc [-h -t 2/3 -sp -p -n X -FC X -d X -ctest X Y Z -ana X -j "run_lapw -p ..." ] optimizes a,(b),c lattice parameters -p requires the presence of .machines (single jobstep) and .machines_1...4 (9) for 4 (9) parallel jobsteps in the 2D (3D) case The script makes a scf calculation for the present lattice parameter in the case directory. This calculation uses the standerd .machines file when specifying "run_lapw -p" as job. However, then it has to make changes in 4 (or 9 for the 3Dcase) directions. This can be done in serial or in parallel (using the -p switch of optimize_abc). So with -p it will span 4 (9) run_lapw jobs in parallel. If you still have more cores available, you can in addition supply .machines_1, .machines_2, ...4 (9) files. So suppose you have 4 nodes with 16 cores each, you could put into each of these .machine_X files 16 different cores (eg. in mpi), but run 4 mpi jobs in parallel. In addition you create a .machines with all 64 cores for the "starting job" (at least if it is still efficient for your example. Remember: a very small cell will run MUCH LONGER in mpi with 64 cores (or even crash) then on fewer cores. The "task" parallelization is MUCH more efficient then heavy mpi parallelization. Am 15.10.2021 um 17:28 schrieb Mikhail Nestoklon: Dear wien2k community, I am trying to use new script optimize_abc_lapw on a cluster. Something in its behavior in terms of computer power consumption confused me and I am checking how it actually works. I realized that at some point (at least when ‘doing x-zchange’) it runs lapw0 and lapw1c and not lapw0_mpi, etc. The most strange part is that when it starts it correctly uses mpi versions of the programs. Is this correct behavior? I run the script as ‘optimize_abc_lapw -p’ at the end of slurm script which prepares .machines file. The structure is hexagonal. Thank you in advance. Sincerely yours, Mikhail Nestoklon ___ 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 -- -- 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 - ___ 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
