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

[Georg Kastlunger]

Dear Wei,

I tried to reproduce your error with your input but couldn’t. The memory usage for me using your input scripts stayed quite constant.
[cid:image001.png at 01DB0EA5.5A3AD780]

Can you try to produce the same plot, on your machine using the attached input files? The memory usage will be accessible via “grep MEM gpaw.out” after the calculation finished.

Best wishes,
Georg

From: Jens Jørgen Mortensen <jjmo at dtu.dk>
Date: Tuesday, 24 September 2024 at 10.41
To: Adil <weicaocn at qq.com>, gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
Cc: Georg Kastlunger <geokast at dtu.dk>, Peterson, Andrew <Andrew_Peterson at brown.edu>, Melander, Marko <marko.m.melander at jyu.fi>
Subject: Re: [gpaw-users] Assistance Required: Memory Consumption Issue in GPAW Calculations
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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> gpaw-users at listserv.fysik.dtu.dk
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