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

[Adil]

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.


Best regards,
Wei Cao
Jinan University, China
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