[Wien] Installation with MPI and GNU compilers

[Pavel Ondračka]

---------- Původní e-mail ----------
Od: Rui Costa <ruicosta.r15 at gmail.com>
Komu: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Datum: 30. 4. 2018 19:39:44
Předmět: Re: [Wien] Installation with MPI and GNU compilers 
"
I was able to install wien2k with gfortran+MKL. Apparently the MKL libraries
are free [https://software.intel.com/en-us/performance-libraries
(https://software.intel.com/en-us/performance-libraries)] but not the 
compilers.



While doing the benchmark tests we noticed that during the Hamilt there was 
a huge difference between this and an ifort+MKL compilation, and as Pavel 
said, this comes from the VML functions. This is not the case during DIAG 
because while the DIAG belongs to MKL, Hamilt is from wien2k. I then tried 
to compile with these VML functions but I couldn't because I need an ifcore.
mod file that comes with intel compilers I think, at least it is not in the 
free MKL version.




Do you have any recommendation about the compilation options that could 
better optimize wien2k?



"



Dear Rui,




so to make this clear, your MKL comes without the VML, or are you just not 
able to use/link them? I do not understand the part with the ifcore.mod 
much, however the VML paths are guarded with some ifdef magic, try adding  -
DINTEL_VML to your flags (FOPT, FPOPT) and see if it helps. 





The second option is to use the libmvec library (provided you have fairly 
new glibc) but it is unsupported by the Wien2k team and probably not tested 
by many people except me. If you cannot get the VML working, look for older 
emails discussing libmvec or contact me privately and I can give you some 
pointers. 





No idea about the -it problem though.





Best regards

Pavel
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