[CP2K-user] [CP2K:16541] QM/MM- out of memory

ışılay öztürk isilayozturk at gmail.com
Wed Feb 2 20:38:43 UTC 2022

Dear all,

I defined to memory but many times It has given to the problem as an out of 
memory and my calculation has not been able to complete.
I tried to so many things but I haven’t any idea what is wrong. I got this 
error with PBE, WB97X-D and BLYP.
It was only completed with PM3.

I am trying to apply QM/MM

Do you have any idea what I need to do about “out of memory”?
I have specified 1024MB (1GB) of memory. Is this per task, per core, for 
all the processes combined, or counted in yet some other way? I didn't 
understand. Also, how does CP2K handle memory? Is there a shared memory for 
all threads (like Gaussian, which has a single process), or does it 
actually run as a bunch of separate processes (Turbomole is built this way, 
for a different kind of example)? I need a deeper technical understanding 
of the memory requirements and architecture –from CP2K. Can you help me, 

I was trying to apply this  tutorial

 with PBE. 
I'm sure I'm doing something wrong, but I don't know which one. I am 
sharing with you my all files. 


Thank you in advance.

Best regards


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