[Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Peter Blaha]

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
-------------------------------------------------------------------------