[CP2K-user] [CP2K:16883] Re: "Out Of Memory" running xc calculations with cp2k built with intel

abin abbott.cn at gmail.com
Mon Apr 25 10:31:53 UTC 2022

Try with intel2018u5. 
Anyway, can you share the ARCH file you have used to compile cp2k v9.1 with 
intel toolchain? 

On Monday, March 21, 2022 at 9:58:57 PM UTC+8 mariella... at gmail.com wrote:

> Dear all,
> I have memory problems in running  an xc calculation with cp2k/8.2 and 9.1 
> built with intel2021 (classic) compiler .
> I'm running on G100 CINECA architecture (Intel CascadeLake).
> My calculation fails due to "Out Of Memory" while the same calculation 
> (with the same computational resources) is fine with the executable 
> obtained with gnu-openmpi compiler.
> I tried to use older intel compilers (i.e. 2019 and 2020) but it always 
> fails.
> I tried also using older version of cp2k (i.e. 6.1 built with intel2019) 
> but it fails as well.
> The same calculation is fine instead using cp2k/6.1 built with intel2018 
> on a different x86_64 architecture (i.e. Marconi, Intel Skylake).
> I attach my input file, my arch file,  the output and the error file.
> Can you help me to understand which is the problem with my xc calculation?
> Best regards,
> Mariella

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