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

[Adil]

Dear Jens Jørgen


I would like to begin by expressing my sincere gratitude for the advice you have offered.


Regarding the suggestion you made about 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. Should you have any further suggestions or require more information, please do not hesitate to let me know.



Thank you once again for your support and assistance.

Best regards,

Wei Cao

Jinan University, China



------------------ 原始邮件 ------------------
发件人:                                                                                                                        "Jens Jørgen Mortensen"                                                                                    <jjmo at dtu.dk>;
发送时间: 2024年9月19日(星期四) 下午2:34
收件人: "Adil"<weicaocn at qq.com>;"gpaw-users"<gpaw-users at listserv.fysik.dtu.dk>;

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



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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> gpaw-users at listserv.fysik.dtu.dk
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