[Wien] WIEN2k and gfortran

[Pavel Ondračka]

Just out of curiosity... have you done also some tests with ifort/openblas 
or gfortran/mkl combination? I have done few tests about two years ago with 
gfortran, ifort, openblas, mkl and also different optimisation flags 
including some advanced ones such as link time optimizations and I have come
to the conclusion that the only thing that really matters are the 
libraries... eg. the only think you actually need to get the best 
performance is mkl and the compiler choice is irrelevant.

Best regards
Pavel

"To clarify: in my test gfortran ran 1.3 slower than ifort. / Regards 

John Rundgren 

________________________________________ 
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter 
Blaha <pblaha at theochem.tuwien.ac.at> 
Sent: Tuesday, December 6, 2016 12:20 PM 
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] WIEN2k and gfortran 

Thank you very much for the information. I have not used gfortran for 
long time. 

Just on question: I did not fully understand the last sentence: 

> 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. 

Does it say with gfortran/OpenBlas it takes 2.5h, with ifort/mkl 1.3h ? 

Or does it mean that the ratio of the two timings is 1.3, 
i,.e. gfortran runs 1.3 times slower than ifort ? 

Regards 

On 12/05/2016 11:54 AM, John Rundgren wrote: 
> 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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-- 

P.Blaha 
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Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at 
WWW: http://www.imc.tuwien.ac.at/TC_Blaha 
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