[CP2K-user] [CP2K:11011] ASE CP2K interface

[Geng Sun]

Hello Maxime,

Yes, I made that thread and thank you for your previous suggestions. 
As you suggested, I was trying to compile CP2K with different compilers and 
different libraries. I even tried to compile all the necessary libraries 
from scratch (from compiling GCC). Unfortuantely, I still can not get a 
working CP2K after tens of attempts.  The only way to get a working CP2K is 
to use the ARCH file from the cluster adminstators, where I don't have a 
lot of options to alter the compilers and mpi version. 
The cluster I am using is a Cray system and it is a little bit unfamiliar 
to me. This may also prevent me to solve this problem. 

At the same time, I can easily to build a working CP2K binary on other 
machines, even with intelmpi. So I thought there should be other reasons. 
Therefore I decided to dig the source of the bug and starts this new thread.



Geng

在 2018年12月4日星期二 UTC-8下午4:52:26，Maxime Van den Bossche写道：
>
> Dear Geng,
>
> I presume you also made this thread earlier, right?
> https://groups.google.com/forum/#!topic/cp2k/l9GfgHJL2Gs
> As I wrote there, I had similar problems when using IntelMPI
> but not with OpenMPI (no experience with MPICH though).
>
> Best,
> Maxime
>
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