[Wien] WIEN2k and gfortran II

[Niedermayr, Arthur]

Hello John,

thank you very much for the useful information!

Best regards
Arthur






-------- Original Message --------
Subject: [Wien] WIEN2k and gfortran II
Local Time: 8. Dezember 2016 1:51 PM
UTC Time: 8. Dezember 2016 12:51
From: jru at kth.se
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>




Dear Arthur,

"Linker Flags" and "R_LIB" are found by consulting google on "xianyi-openblas user manual".

The "include" flag is necessary, otherwise there is a conflict with /usr/link/ld.

Xianyi recommends -lopenblas and adds -lpthread -lgfortran with motivations understood by wise Linuxers. They have not done any harm.

Could you improve calculation time ...? In a previous wien-bounces you find a test where gfortran+openblas is fully competitive with intel+mkl. A try is worthwhile.

Best regards / John









John Rundgren
Department of Theoretical Physics, KTH Royal Institute of Technology
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