[Wien] [Extern] Re: RAM issues in lapw1 -bands
Laurence Marks
L-marks at northwestern.edu
Wed Nov 28 14:24:19 CET 2018
You may have the same memory leak. There is no fix for this at present, but
it can be avoided by using the 2015 impi version which you may be able to
download (I am not sure). Other earlier impi may work, although if you have
an AVX512 machine you might run into another issue
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17779.html
and
https://software.intel.com/en-us/forums/intel-clusters-and-hpc-technology/topic/783793
I can send (off the mailing list) a small package to test.
On Wed, Nov 28, 2018 at 7:05 AM Coriolan TIUSAN <
coriolan.tiusan at phys.utcluj.ro> wrote:
> Yes, it seems to be, as extracted from 'mpiexec --version':
>
> Intel(R) MPI Library for Linux* OS, Version 2019 Build 20180829 (id:
> 15f5d6c0c)
>
> C. Tiusan
>
>
> La 28/11/2018 14:48, Laurence Marks a scris:
>
> Are you using mpi? If so, what flavor?
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-November/028824.html
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_pipermail_wien_2018-2DNovember_028824.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Cv0PqMAAybA28wt_pQJvPzRfS7RheSzxhtnpvrjgVpI&s=1dRIdK6RbFCcfCwJ7NQlTgDuG5owif0uY5lrsxx9RLs&e=>
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Wed, Nov 28, 2018, 6:41 AM Coriolan TIUSAN <
> coriolan.tiusan at phys.utcluj.ro wrote:
>
>> Dear wien2k users,
>>
>> I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station:
>> 64GB, Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.
>>
>> The fortran compiler/math library are ifc and intel mkl library. For
>> parallel execution I have MPI+SCALAPACK, FFTW.
>>
>> For parallel execution (-p options +.machines), I have dimensioned
>> NMATMAX/NUME according to user guide. Therefore, standard calculations
>> in SCF loops turn well, without any memory paging issues, about 90% of
>> physical RAM being used.
>>
>> However, in supercells, once getting case.vector files, when
>> calculating bands (lapw1c -bands -p) with fine k structure (e.g. above
>> 150-200k on line X-G-X), necessary because I am looking to small Rashba
>> shifts at metel-insulator interfaces...all available physical memory
>> plus a huge amount of swap (>100G) are filled/used...
>>
>> Any suggestion/ideea for overcoming this issue...without adding
>> additional RAM?
>>
>> Why in lapw1 -p for selfonsistance memory looks enough while with switch
>> -band overload memory?
>>
>> With thanks in advance,
>>
>> C. Tiusan
>>
>>
>>
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> --
> __________________________________________________________________
> | Prof. Dr. Eng. Habil. Coriolan Viorel TIUSAN |
> |--------------------------------------------------------------- |
> | |
> | Department of Physics and Chemistry |
> | Technical University of Cluj-Napoca |
> | |
> | Center of Superconductivity, Spintronics and Surface Science |
> | Str. Memorandumului No. 28, RO-400114 Cluj-Napoca, ROMANIA |
> | |
> | Tel: +40-264-401-465 Fax: +40-264-592-055 |
> | Cell: +40-732-893-750 |
> | e-mail: coriolan.tiusan at phys.utcluj.ro |
> | web: http://www.c4s.utcluj.ro/ <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.c4s.utcluj.ro_&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Cv0PqMAAybA28wt_pQJvPzRfS7RheSzxhtnpvrjgVpI&s=3goPljp0ym0gsLUEL_SegvZnkGwdP-t0GNZhyDbssQw&e=> |
> |_______________________________________________________________ |
> | |
> | Senior Researcher |
> | National Center of Scientific Research - FRANCE |
> | e-mail: coriolan.tiusan at ijl.nancy-universite.fr |
> | web: http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.c4s.utcluj.ro_webperso_tiusan_welcome.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=Cv0PqMAAybA28wt_pQJvPzRfS7RheSzxhtnpvrjgVpI&s=5yK3RsuCyRtP-esVmrJSnyk-18N3NxSlWdeJ8azgctE&e=> |
> |_________________________________________________________________|
>
>
--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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