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-boun...@zeus.theochem.tuwien.ac.at> On Behalf Of Peter Blaha Sent: Thursday, April 15, 2021 6:53 PM To: wien@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 endifNo 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.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
