[gpaw-users] Assistance Required: Memory Consumption Issue in GPAW Calculations

[Jens Jørgen Mortensen]

On 9/18/24 21:57, Adil via gpaw-users wrote:
> Dear gpaw developers
> 
> I hope this message finds you well. I am writing to seek your expertise 
> regarding an issue I've encountered while performing calculations with 
> GPAW.I meet a question about memory consumption recently when I try to 
> optimize the geometry of a 80-atoms slab.
> 
> The question arise because I find the memory consumption of this task is 
> extremely high. When I try to use /--dry-run/ to estimate the memory, 
> the anticipated memory consumption was around 500 MiB. However, during 
> the actual computation, each process consumed a minimum of 1 GiB of 
> memory, and it continued to escalate as the calculation progressed. 
> After ten steps of optimization, the memory usage even alarmingly 
> reached 7 GiB in some processes.
> 
> Could you please provide some guidance on whether this level of memory 
> consumption is expected for calculations of this scale and complexity? 
> If it is not, I would appreciate any recommendations on how to optimize 
> the memory usage or any potential modifications to the calculation 
> parameters that might help.
> 
> I understand that memory management can be a complex issue, and any 
> insights you can offer would be invaluable. If there are any specific 
> logs or additional information you need from me to better diagnose the 
> problem, please let me know.

Can you send us the text output from the calculation (or the Python 
script you use).

GPAW can parallelize over domain, k-points and bands.  Parallelizing 
more over domain will sometimes reduce memory use:

   parallel={'domain': ...}

Jens Jørgen

> Thank you in advance for your time and assistance. I look forward to 
> your response.
> 
> Best regards,
> Wei Cao
> Jinan University, China
> 
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