Quantum ESPRESSO Workstation (Installation fee included)

A customer working on materials analysis using first-principles calculations (Quantum ESPRESSO) asked us for a dedicated Linux environment that could handle faster and larger-scale calculations.
Our client is currently analyzing lattice and defect structures on a 72-atom scale.
The budget is 100 to 200 million yen, and the project seeks computational resources capable of handling defect analysis, band structure, and density of states calculations using supercells.
We are currently running a Threadripper PRO (32 cores/64 threads) with 64GB of memory, and we are looking for a configuration that is optimal for Quantum ESPRESSO, which will resolve the issues of insufficient physical memory and stability.

CPU	AMD EPYC 9654 2.40GHz 96C/192T
memory	Total 384GB DDR5 5600 REG ECC 32GB x 12
Storage 1	4TB SSD M.2 NVMe Gen4
Video	NVIDIA RTX A1000 8GB (MiniDisplayPort x4)
network	on board (10GBase-T x2)
Housing + power supply	Mid-tower chassis + 1000W 80PLUS PLATINUM
OS	Ubuntu 24.04
Others	Quantum ESPRESSO Installation

CPU and memory configuration

Quantum ESPRESSO calculations include:Parallel computing performance and memory capacity have a large impactIt has been with.
To improve speed and stability, we've adopted the 96-core EPYC 9654 (96 cores/192 threads), which is a significant improvement over the previous 32-core processor.
Memory capacity per coreTwice as much as beforeIt has a capacity of 384GB.

GPU selection

In this case, the GPU will not be used for anything other than image rendering, so the RTX A1000 was selected for rendering purposes.

OS environment and power supply unit

This configuration comes with Quantum ESPRESSO pre-installed and is set up so you can start researching immediately after arrival.
In addition, a 1000W power supply unit is installed, which has more than enough power to cover the expected power consumption, ensuring stability in this configuration.

For those who are active in these fields Materials science 固体物理 Computational Chemistry semiconductor devices Surface science

Tegara's custom-made PC production service not only caters to initial use, but also supports system expansion in anticipation of future expansion of research scale.
We not only propose configurations that meet various software requirements, but also accept consultations regarding the construction of an entire research environment.
Please feel free to contact us and we will provide the best solution to suit your needs.

Keyword What is Quantum Espresso? Quantum ESPRESSO is an open-source first-principles calculation package used by researchers in materials science and chemistry to analyze the electronic structure of atoms, molecules, and individual bodies. It is possible to perform highly accurate calculations of electronic states using the pseudopotential method and plane wave basis, primarily density functional theory (DFT), and is widely used in the design of new materials, property prediction, material modeling, and more. reference:Home Page – Quantum Espresso *Jumps to an external site What is XCrySDen? XCrySDen is open source software for visualizing crystal and molecular structures. It is mainly used by researchers in the fields of computational chemistry and condensed matter physics at universities and companies to input first-principles calculations (Gaussian, WIEN2k, Quantum ESPRESSO, etc.) and to display and analyze the results in 3D. reference:XCrySDen Official Site *Jumps to an external site What is VESTA? VESTA is free software that allows you to visualize the contents of materials in three dimensions and intuitively understand the arrangement of materials and atoms. It is used by researchers at universities and companies to visualize the results of crystal structure analysis and first-principles calculations, and is characterized by its easy-to-use interface and diverse display and operation functions. reference:VESTA *Jumps to an external site

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