What specifications of laptop arerequired to run long electronic structure and optical properties calculations i.e., hybrid functional methods. Kindly share experience.
Dear Muhammad Adnan, This completely depends on how big your molecule/material is and your laptop's configuration.
Let's assume you have graphene-like 2D materials with only 2 C atoms in a unit cell. It's completely okay to run the calculations (Geometry Optimization, DOS, Band Structure etc.) on a laptop with i5 8th gen or higher (you can use i3 also, but not recommended). I would suggest giving a maximum of 15 atoms (within Atomic no. 10, i.e. C, N, O etc.) per unit cell if you submit a job on the laptop.
However, if you have a laptop with an i7 or i9 9th gen or higher, you can push this boundary further accordingly.
Suggestions:
- Suppose you have N number of cores (logical processors [can be seen in the Task Manager]) in your laptop; use N-1 number of cores in the parallel job in the job control section.
- Don't run the phonon calculation job if you don't have an i7 or i9 11th gen or more. For phonon calculation, desktops with high-configuration or server-based systems are recommended.
Best regards,
Aritra
Contact: www.aritraroy.live
Make sure you get plenty of RAM; personally, I always go for at least 32 GB.
Hybrid functional calculations are computationally demanding if you do them properly, and I doubt a laptop will be good enough to do publication-quality results for a research project. However, a laptop is fine for prototype calculations and pilot projects, and with ordinary semi-local DFT you should be able to simulate a 100 atoms or so fairly easily.
Hello Muhammad Adnan Kamboh,
As Philip has said, you need plenty of RAM...I mean plenty. I have 32 GB DDR5 and corei7 12th gen CPU but it is still not enough. I am planning to increase the RAM size once the prices go down. However, when doing optimization, you can set the strategy to 'memory' as this will minimize the RAM requirements during the calculations (this is slower, but it gets the job done).
But remember that there are other factors which will determine the RAM requirements: cut off energy, K-points, pseudopotential used, etc.
All the best.
Peter Mwangi, But I have run calculations on my laptop previously (though it takes a lot of time & the laptop was under warranty😋). However, now I run on my desktop with i7-12700K, 32GB DDR5 RAM, 1TB M.2 NVME SSD, and 750W PSU.
I guess all things depend on how large your system is.
Kind regards,
Aritra
Aritra Roy, I have a very large system...at least 250 atoms...In addition, I realized that when I used three different elements, more RAM was required. True, the requirements depend on how large your system is.
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