[Wien] error in parallel lapw2

[Gavin Abo]

1. It looks like you are using WIEN2k 17.1.  Some serious bugs were 
found in that version [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ]. Consider 
installing and using WIEN2k 18.2 which has the fixes to it. Also, WIEN2k 
18.2 can be patched according to previous mailing list posts [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 ].

2. Regarding your "file LAO.vspup is missing, i think it automatically 
generated during parallel lapw2", the case.vspup file should have been 
generated by lapw0.  See Table 4.3 on page 36 of the WIEN2k 18.2 
usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] 
where it has program LAPW0 generates necessary case.vsp(up/dn).

3. I suggest you investigate why the LAO.vspup "can't open unit: 18" 
error happens with lapw2 but not with lapw1.  For example, did LAO.vspup 
exist with a non-zero file size after lapw0 completed, did it exist with 
a non-zero file size for lapw1, and did it get deleted or become zero in 
file size or loose node connection(s) just before lapw2?

Is your .machines setup to run k-point parallel, mpi parallel, or a mix 
of both?  It looks like the job script that creates the .machines on the 
fly was not provided that shows that.

If mpi parallel, using WIEN2k 18.2:

1. Run: ./siteconfig
2. Select Compiling Options, Selection: O
3. Select Parallel options, Selection: PO
4. What is MPIRUN set to?

You also might check your mpirun command and talk with your cluster 
administrator to see if a supported mpi run command is being used for 
the system [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17628.html 
].

Have you checked the standard output/error file?  This file name can 
vary from one system to another.  So you have to check your 
scheduling/queue system documentation to see what the default file(s) is 
called or use an option to name it yourself [ for example, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18080.html 
].  If there is a mpi run error, it usually shows up in that file.

You also might have to check the hidden dot files [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html 
] and output files (like case.output0, case.output1, etc.).


On 10/20/2018 1:58 AM, BUSHRA SABIR wrote:
> Dear Peter Blaha and wien2k users
>
> I am facing one problem in parallel execution of job script. I am 
> working on LaXO3 materials. initialization is ok but when i submitted 
> job file on cluster for parallel execution with command line 
> runsp_lapw -cc 0.001 -ec 0.0001 -i 40 -p .
>
> following error apears.cat *.error
>
> 'LAPW2' - can't open unit: 18
>  'LAPW2' -        filename: LAO.vspup
>  'LAPW2' -          status: old          form: formatted
> **  testerror: Error in Parallel LAPW2
>
> file LAO.vspup is missing, i think it automatically generated during 
> parallel lapw2
>
> i checked testpara1_lapw
> #####################################################
> # TESTPARA1                     #
> #####################################################
>
> Sat Oct 20 00:22:39 PDT 2018
>
>     lapw1para has finished
>
>  for testpara2_lapw
> #####################################################
> # TESTPARA1                     #
> #####################################################
>
> Sat Oct 20 00:22:39 PDT 2018
>
>     lapw1para has finished
>
> At the end of day file following error is shown
>
> 0.088u 0.060s 0:05.14 2.7%    0+0k 0+288io 0pf+0w
> >   lapw2 -up -p          (23:56:15) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.048u 0.312s 0:00.72 48.6%    0+0k 11386+96io 36pf+0w
> error: command 
> /global/common/sw/cray/cnl6/haswell/wien2k/17.1/intel/17.0.2.174/wkteycp/lapw2para 
> -up uplapw2.def   failed
>
> i go through mailing list but could not find solution.
>
>
> Bushra
> PhD student
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