[CP2K-user] [CP2K:20851] Accelerate Framework vs. OpenBLAS

[Rashid Riboul]

Oh, I see. So with the way the Darwin arch files are written now, it seems 
that it is using both Accelerate AND OpenBLAS together, right?

Also; I understand that there isn't any significant performance gain with 
Accelerate vs. OpenBLAS, but I wanted to try to use only Accelerate since 
according to Apple's own literature, usage of it's linear algebra 
frameworks has better core utilization efficiency and just wanted to use it 
for both CP2K and eventually GROMACS.

On Sunday, November 3, 2024 at 12:10:34 PM UTC-8 Krack Matthias wrote:

> Hi
>
>  
>
> Your observation matches my experience. While the compilation using the 
> Accelerate framework works, the subsequent regression test run fails. That 
> is why the OpenBLAS library is still used as the default LAPACK/BLAS 
> instead of the Accelerate framework with Darwin. I have updated the macOS 
> arch files to facilitate the switching between OpenBLAS and the Accelerate 
> framework. Maybe further adjustments are needed to get it working properly.
>
>  
>
> To the best of my knowledge, there is, however, no evidence yet that the 
> Accelerate framework will provide any significant performance gain compared 
> to OpenBLAS.
>
>  
>
> Best 
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Rashid Riboul <sasta... at gmail.com>
> *Date: *Saturday, 2 November 2024 at 07:34
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:20846] Accelerate Framework vs. OpenBLAS
>
> Hi;
>
>  
>
> So, I installed the program using the default arch files for MacOS install 
> (thanks Krack!) and tested the install and got no errors during regression 
> testing!
>
>  
>
> I then proceeded to reinstall CP2K to only utilize Apple's Accelerate 
> Framework as the BLAS and LAPACK libraries and while it did compile, I had 
> one failure and 10 wrong values during the regression testing.
>
>  
>
> I think that I'm probably not implementing the framework properly. I saw 
> in the instructions that " -D__ACCELERATE" must be defined to account for 
> some interface incompatibilities between Accelerate and reference 
> BLAS/LAPACK, but I'm not entirely sure how to do that. The only thing I did 
> do was add "-framework Accelerate" to the LIBS flag at the end of the arch 
> file. Is there something else that needs to be done to define the framework?
>
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