QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: dmicje12 on October 2, 2024, 14:44

Title: How to reduce memory usage
Post by: dmicje12 on October 2, 2024, 14:44

Hello!
I am currently calculating a structure with 229 atoms in the central region with spin orbit coupling.
My server have 96 cores 512G ram
The MPI setting number of  processors is 64.
When atk calculates the central region, the memory usage will be insufficient.
Besides turning off SOC, is there any other way to reduce memory usage?
Thanks!

Title: Re: How to reduce memory usage
Post by: Anders Blom on October 8, 2024, 19:43

229 atoms is not a lot, but when you use MPI parallelization the memory duplication can be quite large. So the main suggestion is to reduce MPI and use more threading.

Title: Re: How to reduce memory usage
Post by: dmicje12 on October 18, 2024, 06:17

Quote from: Anders Blom on October  8, 2024, 19:43

229 atoms is not a lot, but when you use MPI parallelization the memory duplication can be quite large. So the main suggestion is to reduce MPI and use more threading.

It works!
Thanks for reply!