[Wien] WIEN2k and gfortran

[Niedermayr, Arthur]

Hello Mr. Rundgren,

I wanted to ask you, why do I need the link /opt/OpenBLAS/include in linker flags?
And what about -lgfortran, -lpthread and "-I" option? What are they doing?


I am also using OpenBLAS with following options (without compilation errors):
L Linker Flags: $(FOPT) -L../SRC_lib -L/opt/OpenBLAS/lib
R R_LIB (LAPACK+BLAS): -llapack_lapw -lopenblas

Could I improve the calculation time of my program if I use your options?


Best regards
Arthur Niedermayr


Ps. I thought that the OpenBLAS library only replaces the BLAS library, but not the LAPACK library.






-------- Original Message --------
Subject: [Wien] WIEN2k and gfortran
Local Time: 5. Dezember 2016 11:54 AM
UTC Time: 5. Dezember 2016 10:54
From: jru at kth.se
To: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>




Dear WIEN2k team,

siteconfig and User's Guide can be updated concerning gfortran and BLAS:

L Linker Flags: $(FOPT) -I /opt/OpenBLAS/include -L/opt/OpenBLAS/lib
R R_LIB (LAPACK+BLAS): -lopenblas -lpthread -lgfortran

OpenBLAS being available from the sites

www.openblas.net and https://github.com/xianyi/OpenBLAS/wiki/Installation-Guide

In a test taking 2.5 h/iteration gfortran/ifort time was 1.3. A current test got interesting when one of my disks containing ifort crashed.

Regards,
John Rundgren
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