[Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Peter 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.

Exactly.

> 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.

I can understand this. But the same problem should have appeared in 
previous WIEN2k versions.


Best regards


>
> 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
>
-- 
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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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