My Community

Hi,

We are in the process of setting up a workstation for DFT calculations.
Our calculations will involve executing codes for slab, heterostructure, and quantum well calculations with systems containing 200-700 atoms and both organic and inorganic components. The purpose of these calculations is to determine the energetic stability and characteristics of the electronic and optical properties.

Our budget for this project is fixed at 5000 USD. Could you suggest the necessary specifications for the workstation?

Hi,

we cannot make recommendations for specific products, but here are some points you may consider:

• We currently support CPUs from Intel, CPUs from AMD (Zen2 and Zen3 architectures), and NVIDIA GPUs like V100.

• If you want to run VASP on multiple compute nodes, you will require a fast network connection, i.e., an Infiniband connection. This is essential if users want to run VASP for large systems.

• For required and supported software, please look at our toolchains.

• You do not require GPUs to run VASP. The standard way to run VASP is on CPUs only. Some features have not yet been ported to GPUs.

• If you buy GPUs, buy cards with high double-precision performance. This usually excludes GPUs for the gaming consumer market as they are only fast in single-precision mode.

• Regarding AMD CPUs, the Zen 3 models with fewer cores (up to 32 cores, EPYC 75XX) are easier to set up with good performance than the versions with a higher core count, e.g., 64 cores. While they are more difficult to set up with good performance, it is still possible.

• Aiming for a lot of RAM per core for VASP calculations is generally advisable.

Does this help?
Marie-Therese

Yes, this information is very helpful. Thank you, Marie, for providing these points to consider when setting up a workstation for DFT calculations.