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

[Jens Jørgen Mortensen]

On 9/21/24 21:19, 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. By the end of the computation, it even 
> peaked at a single-threaded maximum of 27 GiB.
> 
> As for the parallel parameters, I have taken note of the documentation 
> which states that if parameters such as domain are not specified, the 
> calculator will automatically select an appropriate value. Given this, I 
> have decided against manually setting these parameters to avoid any 
> potential misconfiguration.
> 
> Additionally, I have attached my computation script and output files for 
> your comprehensive review.
> 
> 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.
> 
> Thank you in advance for your time and assistance. I look forward to 
> your response.

I'm not so familiar with SJM calculations.  Georg, Andrew, Marko: do you 
have any comments?

I can see that you have 5 IBZ k-points, so you could choose a number of 
cores that is divisible by 5 - that should reduce memory use.

Jens Jørgen

> Best regards,
> Wei Cao
> Jinan University, China
> 
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