[Wien] bug report: WIEN2k-21.1 : lapw1para_lapw

[Laurence Marks]

The default .bashrc file is set either by the OS, or by a sysadmin
depending upon whether you downloaded Ubuntu or you are using a shared
system. It is meant to be edited. If it is a shared system then you should
talk to the sysadmin; maybe there was a reason. If it is your personal
computer is there a reason that you would be running remotely?

Unfortunately the onus is on the user to work out problems with PATH and
similar parameters, since it is impossible to know what these are on
different systems. Some are common, e.g. libraries/executables not nfs
mounted, others not. There have been much stranger problems with the setup
of clusters/supercomputers than this one!
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Apr 15, 2021, 07:12 Takashi Nemoto <tnemoto at eels.kuicr.kyoto-u.ac.jp>
wrote:

> 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:
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>      WIEN2k:
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