LAMMPS workstation

A customer involved in fluid engineering research consulted us about a workstation for molecular dynamics calculations. Specifically, they would like a workstation with around 128 to 256 cores. The main software they will use is LAMMPS and CP2K, and they asked us for a recommended configuration with a budget of around 200 to 300 million yen. In addition, they are not using GPUs in either LAMMPS or CP2K in their current research.

Taking these conditions into consideration, we proposed the following configuration:

CPU AMD EPYC 9754 2.25GHz 128C/256T
memory Total 768GB DDR5 4800 REG ECC 64GB x 12
storage 2TB SSD M.2 NVMe Gen4
Video NVIDIA Geforce RTX4090 24GB
network on board (10GBase-T x2)
Housing + power supply Middle tower type housing + 1600W
OS Ubuntu 24.04

About CPU

It is powered by AMD EPYC and has a 128-core, 256-thread configuration.

For 128 cores or more, a rack-mounted chassis is required, and costs will rise significantly due to the dedicated specifications. However, the increase in the number of cores is not that great compared to the increase in cost, so we are prioritizing cost performance.

About specs

Since there is a margin in the budget, we recommend a 12-sheet memory module configuration. Since there are 12 memory channels, you can expect an improvement in calculation speed. However, depending on the memory usage of LAMMPS, this may be over-specified, so please check the memory capacity required for actual processing.

The SSD capacity is 2TB. The selection will be based on the amount of data handled by LAMMPS and CP2K, but if you have a specific storage capacity requirement, please contact us.

About GPU

Although it is not necessary to use a GPU, LAMMPS and CP2K support GPU calculations, so I chose a configuration with one RTX4090 (although it is for single-precision calculations).

■LAMMPS GPU support | 7.4.1. GPU package – LAMMPS documentation

■CP2K GPU support | gpu [CP2K Open Source Molecular Dynamics]

Feel free to request a quote based on your usage and budget - Tegsys' simple inquiry form