New Build for Quantum Espresso Tester (A college student here)

rikyoshiro · June 28, 2021

Hi guys, I am a foreign student in some laboratory in South Korea and I am planning to build a Mini PC to help my research. I am conducting a research in physics using quantum espresso. I understand that building a PC is not really helpful since the real calculation will take a lot of reseources, but for testing a code I need some rig to start. Right now I just bring my own 7th gen intel laptop with me (poor me).

Budget (including currency): 2,000,000 KRW

Country: South Korea

Programs or workloads that it will be used for: Quantum Espresso, Phonons and Superconducting Gaps Calculation

Other details : From the information that I got, parallelization is the key to shortens the calculation time. So, I am planning to get an AMD Ryzen 9 either 5900x or 5950x for the processor with minimum 32GB of RAM. But I dont have any knowledge for the rest of it. I dont really care with the monitor, I do have a used one in my studio that i bought for 30,000KRW. I need recommendation about my future build. Thank you

rikyoshiro

BloBlo22 · July 1, 2021

I'll go with some assumptions:

Our education systems are somewhat similar
Starting from your budget, converted in canadian dollars I assume things cost the same
Doing electrochemistry or some sort of applied materials science

Now some recommendations:

1- If you're working in a research group, especially in a non-permanent fashion, students will usually be given access to a computing infrastructure, such as remote access to a cluster-type supercomputer, or a purpose-built workstation that will give you even better performance than Ryzen 9, because they're super expansive server CPUs. Your money is probably better spent somewhere else as a student (or even better, saved for the future) and I've never seen a principal investigator make students buy computing equipment themselves.

2- If your goal is to test it and get the hang of it, there are things you can do on a 7th gen laptop Core i5 or i7 (even an i3 if the system is simple and you're willing to wait half a day). You can try to install it on your machine and get used to it. As far as I know Quantum espresso is free so the time you'd take to build your computer might be better spent learning that software, and maybe the basics of CLI Linux systems since that's what big clusters run on.

3- Now, if you REALLY have that money and it's burning your fingers and you MUST spend it, then yes those CPUs would work good. For those CPUs 32 or 64GB of RAM is appropriate, and I would personally go with 32GB of faster RAM with tight timings than 64GB of slow RAM. For optimal performance, you want a scratch disk that is M.2 NVMe, plus maybe a SATA SSD for the OS (or a second M.2 if you have budget left). Make sure you have a good cooler (air cooling is better for those critical machines used in long-term computation) and a good power supply.

Hope that helps!