[CP2K-user] [CP2K:13773] Re: Running CP2K calc with ASE

Aniruddha Dive anirud... at gmail.com
Tue Aug 18 15:45:09 UTC 2020

Hi Maxime,

I have compiled it with IntelMPI. I am working on compiling another version 
with OpenMPI just to compare if the problem can be resolved.

Aniruddha M Dive

On Tuesday, August 18, 2020 at 8:22:56 AM UTC-7, Maxime Van den Bossche 
> Dear Aniruddha,
> Did you compile/run your cp2k_shell executable with IntelMPI or OpenMPI?
> A few years back, I had a similar problem as you (hanging after a certain 
> time),
> but only with IntelMPI, whereas OpenMPI was fine (unfortunately I don't
> remember the versions).
> Best,
> Maxime
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