what about the environment in which we must mention the list of
machines that will run parallel computing?
If you are using a single PC, you should be able to use "edit .machines"
in the menu of w2web. See section "5.5.4 The .machines file" in the
Wien2k 13.1 usersguide
[http://www.wien2k.at/reg_user/textbooks/usersguide.pdf], which
describes the content of the .machines file.
I also find the University of Texas slides at the following link useful:
https://www.xsede.org/documents/10157/305826/ecss_hliu_051012.pdf
If you are using a cluster, you should talk to your system
administer(s), because they should know everything about your cluster
system and should be able to help you create the best configuration for
your system (something we know nothing about it). There is a webpage in
FAQ on the Wien2k website that can help with that:
http://www.wien2k.at/reg_user/faq/pbs.html
I also want to know the parameters for multi threading
I think there was some previous discussion on threading. Search the
mail archive at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/
For example, try searching with the keyword: OMP_NUM_THREADS
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