[Wien] lapwso_mpi error

Thu Nov 17 08:48:26 CET 2016

Try to run   "x lapw2 -p -dn" with these vectors.

My suspicion is still, that memory (RAM) of just one node is not 
sufficient for such big calculations.

Another test:   reduce Emax in case.in1 from the default (5.0) back to 
1.5 and rerung lapw1.

On 11/16/2016 03:29 PM, Md. Fhokrul Islam wrote:
> Hi Prof Blaha,
>
>
>     I have now tried MPI version of spin-orbit calculation for few
> different systems.
>
> For smallest system, like a GaAs unit cell, I don't have any problem.
> But for large
>
> systems containing more than 100 atoms, job crashes at LAPWSO at 1st
> cycle.
>
> The error message is similar in all cases:
>
>  LAPW0 END
>  LAPW1 END
>  LAPW1 END
> forrtl: severe (24): end-of-file during read, unit 9, file
> /lunarc/nobackup/users/eishfh/WIEN2k/test/Sb2Te3/test/./test.vectordn_1
> Image              PC                Routine            Line
>  Source
> lapwso_mpi         00000000004634E3  Unknown               Unknown  Unknown
> lapwso_mpi         000000000047F3C4  Unknown               Unknown  Unknown
> lapwso_mpi         000000000042BA1F  kptin_                     56  kptin.F
> lapwso_mpi         0000000000431566  MAIN__                    523  lapwso.F
> lapwso_mpi         000000000040B3EE  Unknown               Unknown  Unknown
> libc.so.6          00002B4D5A25CB15  Unknown               Unknown  Unknown
> lapwso_mpi         000000000040B2E9  Unknown               Unknown  Unknown
>
>
> The size of the vector files after LAPW1:
>
> -rw-r--r-- 1 eishfh kalmar 7429247822 Nov 14 19:02 test.vectordn_1
> -rw-r--r-- 1 eishfh kalmar      10800 Nov 14 19:03 test.vectorsodn_1
> -rw-r--r-- 1 eishfh kalmar      10800 Nov 14 19:03 test.vectorsoup_1
> -rw-r--r-- 1 eishfh kalmar 7661483838 Nov 14 18:21 test.vectorup_1
>
> Are the sizes for both up and down vector files supposed to be the same?
> Is there
> any way I can check if these unformatted files are corrupted/incomplete?
>
> Since MPI version works for small system, I am not sure what could be
> the problem?
> The system where I am running the job or in MPI version of LAPWSO? I
> think disk
> space is not an issue, otherwise I would get an error related to that.
>
> I would appreciate if you could suggest me something.
>
> Thanks,
> Fhokrul
>
>
>
>
> ------------------------------------------------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *Sent:* Friday, November 11, 2016 7:12 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] lapwso_mpi error
>
>> I have repeated the calculation as you suggested. I have used current
>  > work directory as SCRATCH but I got the same error. I don't see
>  > anything wrong with lapw1.
>
> You have to send us detailed error messages.
>
> It cannot be true that your SCRATCH is the working directory, when an
> error points to  /local/slurmtmp.287632/3Mn.vectordn_1
>
> What is your error now ?
>
> Do you see this missing file:
> /local/slurmtmp.287632/3Mn.vectordn_1
>
> When doing    ll *vector*
> in the "correct" directory, what length do these files have ?
>
> PS: There was a bugreport for non-square processor grids (20=4*5) and
> RLOs. Did you fix that ?
> Eventually try 16 cores only.
>
> Am 11.11.2016 um 16:01 schrieb Md. Fhokrul Islam:
>>> /local/slurmtmp.287632/3Mn.vectordn_1
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WIEN 2k <http://www.wien2k.at/>
> www.wien2k.at
> The program package WIEN2k allows to perform electronic structure
> calculations of solids using density functional theory (DFT). It is
> based on the full-potential ...
>
>
>
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> Institute Technische Universität Wien : Fehler 404 - Seite nicht
> gefunden <http://www.imc.tuwien.ac.at/staff/tc_group_e.php>
> www.imc.tuwien.ac.at
> Technische Universität Wien, TU Wien
>
>
>
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> Wien -- A Mailing list for WIEN2k users
> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> zeus.theochem.tuwien.ac.at
> A Mailing list for WIEN2k users. Please post questions, suggestions or
> comments about WIEN2k ONLY in this list. Please follow the following
> "Nettiquette" (depending ...
>
>
>
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> Messages by Thread - The Mail Archive
> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
> www.mail-archive.com
> Messages by Thread [Wien] convert to grace file ‪Amir lot‬ ‪ Re: [Wien]
> convert to grace file Peter Blaha; Re: [Wien] convert to grace file
> ‪Amir lot‬ ‪
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at 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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--------------------------------------------------------------------------