[Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Takashi Nemoto]

Dear Blaha

Thank you for answering.
I just understand the logic of script.
So, in case directory (shared "./"), we can set the granularity freely.
And in the case of (remote) local directory, granularity should be 1.
I misunderstood the "nonlocal SCRATCH".

Also, I know that the second problem comes from Ubuntu Linux, 
but, for me, it is difficult to find what is wrong, and it takes long time
to fix it.


Again, thank you very much.

T. Nemoto

-----Original Message-----
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Peter
Blaha
Sent: Thursday, April 15, 2021 6:53 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

Hi,

Thanks for the report, but I don't think that these are bugs with WIEN2k:
> By the way, I found a small bug on script "lapw1para_lapw".
> The check of local directory seems wrong.
> "./" is usually NFS shared directory, so I think "!=" should be "==".
> ------------
> if($?SCRATCH) then
>     if($SCRATCH != "./" ) then
>        set granularity = 1
>        echo granularity set to 1 because of nonlocal SCRATCH variable
>     endif
> endif
No this is not a but and the logic is correct. Granularity MUST be 1, unless
you are storing the *vector* files directly in the (NFS shared) case
directory. Otherwise the possible load balancing may lead to a different
distribution in lapw1 and lapw2 and the code will not find the proper vector
files.

> Secondly, when running on Ubuntu Linux (20.04), the environment 
> variables are not set when remotely run through script.
> remove the lines 4-9 of Ubuntu .bashrc (below)
>       ( or  moving WIEN setting to the beginning of .bashrc) is needed.
> --------------
>   If not running interactively, don't do anything case $- in
>      *i*) ;;
>        *) return;;
> esac
> --------------

These lines are not coming from WIEN2k, but might be present on your
account/Linux version by default. I'd consider this as a bug of Ubuntu.

So, yes, if one has these lines, one should remove them. (I don't quite
understand the logic why one would like to have such lines ...)


Best regards

-- 

-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------

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