<div dir="auto"><div>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?</div><div dir="auto"><br></div><div dir="auto">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<span style="font-family:sans-serif"> have been much stranger problems with the setup of clusters/supercomputers than this one!</span><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Thu, Apr 15, 2021, 07:12 Takashi Nemoto <<a href="mailto:tnemoto@eels.kuicr.kyoto-u.ac.jp">tnemoto@eels.kuicr.kyoto-u.ac.jp</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Blaha<br>
<br>
Thank you for answering.<br>
I just understand the logic of script.<br>
So, in case directory (shared "./"), we can set the granularity freely.<br>
And in the case of (remote) local directory, granularity should be 1.<br>
I misunderstood the "nonlocal SCRATCH".<br>
<br>
Also, I know that the second problem comes from Ubuntu Linux, <br>
but, for me, it is difficult to find what is wrong, and it takes long time<br>
to fix it.<br>
<br>
<br>
Again, thank you very much.<br>
<br>
T. Nemoto<br>
<br>
-----Original Message-----<br>
From: Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> On Behalf Of Peter<br>
Blaha<br>
Sent: Thursday, April 15, 2021 6:53 PM<br>
To: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a><br>
Subject: Re: [Wien] bug report: WIEN2k-21.1 : lapw1para_lapw<br>
<br>
Hi,<br>
<br>
Thanks for the report, but I don't think that these are bugs with WIEN2k:<br>
> By the way, I found a small bug on script "lapw1para_lapw".<br>
> The check of local directory seems wrong.<br>
> "./" is usually NFS shared directory, so I think "!=" should be "==".<br>
> ------------<br>
> if($?SCRATCH) then<br>
> if($SCRATCH != "./" ) then<br>
> set granularity = 1<br>
> echo granularity set to 1 because of nonlocal SCRATCH variable<br>
> endif<br>
> endif<br>
No this is not a but and the logic is correct. Granularity MUST be 1, unless<br>
you are storing the *vector* files directly in the (NFS shared) case<br>
directory. Otherwise the possible load balancing may lead to a different<br>
distribution in lapw1 and lapw2 and the code will not find the proper vector<br>
files.<br>
<br>
> Secondly, when running on Ubuntu Linux (20.04), the environment <br>
> variables are not set when remotely run through script.<br>
> remove the lines 4-9 of Ubuntu .bashrc (below)<br>
> ( or moving WIEN setting to the beginning of .bashrc) is needed.<br>
> --------------<br>
> If not running interactively, don't do anything case $- in<br>
> *i*) ;;<br>
> *) return;;<br>
> esac<br>
> --------------<br>
<br>
These lines are not coming from WIEN2k, but might be present on your<br>
account/Linux version by default. I'd consider this as a bug of Ubuntu.<br>
<br>
So, yes, if one has these lines, one should remove them. (I don't quite<br>
understand the logic why one would like to have such lines ...)<br>
<br>
<br>
Best regards<br>
<br>
-- <br>
<br>
-----------------------------------------------------------------------<br>
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-158801165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a><br>
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