OS choice for QuantumATK

[narin]

Dear sirs,

We have an active license for Quantumatk and we will install on a new machine. Is there a performance difference between Windows and Linux versions? I mean does QuantumATK perform faster in Windows or Linux?

Also which OS do you recommend for Linux, Ubuntu, RHEL, etc?

If there is not a performance difference between Windows and Linux versions, I'll just install on a Windows PC.

Best regards,
Narin

[filipr]

In general the performance of QuantumATK should be almost equivalent on Linux and Windows. However for certain MPI parallel algorithms we rely on third party libraries whose newest and most performant versions are not available on Windows and we therefore have to fall back on an older, less performant, version.

QuantumATK calculations are computationally demanding and will thus benefit from running on powerful workstations, servers or HPC compute clusters. The HPC infrastructure is almost exclusively designed around the Linux environment.

So, it is my recommendation that you run your QuantumATK calculations on a powerful Linux machine or compute cluster. I think it will have better performance than an equivalent Windows machine, but we haven't made any rigorous benchmarks to back up this claim. You can still use the GUI desktop app on e.g. a Windows laptop just fine and just submit your calculations to be run on a Linux machine.

For system requirements and supported OS and distributions see https://docs.quantumatk.com/faq/faq_technical_hardware_for_u2022_12.html