Material calculation machine (July 2023 version) | Information dissemination media for research and development TEGAKARI

Case No.PC 10865This is a case considered as a successor to
This is an example of workstation configuration assuming use for first-principles electronic structure calculations such as VASP and ABINIT. Both VASP and ABINIT support GPGPU, but if you check the information in the official document, it is assumed that you will be using a TESLA fp64 high-performance GPGPU card. Please contact us if you would like a configuration that assumes GPU calculation.

Note that the memory consumption of the software you plan to use will increase as the calculation scale increases.
The concept for calculating the required memory capacity of VASP is posted on the official website, so please check it according to the calculation content.

Reference: Memory requirements (VASP Software GmbH) *Jumps to an external site

CPU	Xeon W5-2455X (3.20GHz 12 cores)
memory	128GB REG ECC
storage	1TB SSD S-ATA
Video	NVIDIA T400 4GB (MiniDisplayPort x3)
network	on board (2.5GbE x1 /10GbE x1)
Housing + power supply	Tower type housing + 1000W
OS	Ubuntu 22.04

■FAQ

・What is VASP?
VASP (Vienna Ab initio Simulation Package) is material science software used for first-principles calculations.It is used for electronic structure calculation, molecular dynamics simulation, prediction of thermodynamic properties, etc.It is based on Density Functional Theory (DFT) and supports many types of systems such as solids, surfaces and molecules.

reference:VASP (VASP Software GmbH) *Jumps to an external site

・What is ABINIT?
ABINIT is one of the electronic state calculation software used for first-principles calculations, and can perform calculations using molecular dynamics simulation, electron density function method, Green's function method, etc.It supports various material systems such as solids, surfaces, molecules, and clusters.First-principles calculations using density functional theory (DFT) can be performed to calculate physical quantities such as electron density, band structure, and optical properties.