Yes, you may link to the 2 documents.
Yeah, I use those installation steps to get me quickly up and running,
but I do run siteconfig again to make adjustments as needed whether that
be adjusting NMATMAX per the "Site configuration for WIEN2k" of the
WIEN2k usersguide, for linking in ELPA, adjusting the mpi remote
configuration, and so on.
[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
Gavin
WIEN2k user
On 5/30/2023 3:23 AM, Peter Blaha wrote:
Dear Gavin
Thank you very much for the detailed istallation descriptions. It
should be very useful for new users.
If you allow, I'll make a link at the installation page to these 2
documents.
I've only one comment: You also installed the mpi version of the code
but you did not install ELPA.
Without ELPA the lapw1mpi code is quite slow and thus of limited use.
I very much recommend to install ELPA if you want also the mpi version
of the code. Note, that this mpi-compilation is only useful if you
have a cluster with infiniband network or at least a very powerful
multicore workstation (probably min 16 cores).
Best regards
Peter Blaha
Am 28.05.2023 um 20:10 schrieb Gavin Abo:
I was able to compile and link without any build errors a fresh
install of WIEN2k 23.2 using gfortran 11.3.0 in Ubuntu 22.04.2 LTS
today. Should it be of interest to anyone installing the 23.2
version of WIEN2k, the PDF in which I recorded the steps should be at:
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf
Kind Regards,
Gavin
WIEN2k user
On 5/28/2023 9:57 AM, Ilias Miroslav, doc. RNDr., PhD. wrote:
Hello,
after lenghty compilation of Wien2k the linking step crashed. It
there a quick way just to fix the linking command and relink the
code for getting final executables ?
Wien2k setup offers only recompilation of the whole bunch, without
checking if files were previously compiled.
Best, Miro
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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
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