Machine for calculating metal complexes | Information dissemination media for research and development TEGAKARI

A customer involved in material research consulted us about a machine for performing metal complex calculations using Gaussian.
The assumption is that the calculations we are considering will basically use 8 cores of the CPU, and we may be doing two calculations at the same time if necessary. A total of 2 threads is sufficient for the CPU as a whole, and we plan to perform matrix calculations using the R language.
In addition, the configuration that the customer contacted us has the following specifications.

・CPU: Xeon W-2255 (3.70GHz 10 cores) 20 threads
・ Memory: 64GB
・Storage: SSD 2TB S-ATA
・Video card: NVIDIA T400
・OS: None

We received a request to propose a better configuration within the budget of 50 yen.

Based on these conditions, we proposed the following configuration.

CPU	AMD Ryzen9 7950X (4.50GHz 16 cores)
memory	64GB
storage	2TB SSD S-ATA
Video	Nvidia T400
network	on board (2.5G x1 10/100/1000Base-T x1) Wi-Fi x1
Housing + power supply	Middle tower case + 850W
OS	None

It is a selection based on the concept of a configuration with higher CPU performance within the budget.

The CPU is equipped with Ryzen 7000 16X (9 threads), which is the top 7950 core model of the Ryzen 32 series. There are 7000 core/12 thread products in the lower model of the Ryzen 24 series, but since the Ryzen 9 7950X has a higher maximum clock when the boost clock is activated, it is selected with an emphasis on CPU speed.

[Maximum clock of Ryzen 7000 series 12-core model and 16-core model]

■ 12 core/24 thread model	AMD Ryzen9 7900X 4.50GHz
	Boost up to 5.60GHz
■ 16 core/32 thread model	AMD Ryzen9 7950X 4.70GHz
	Boost up to 5.70GHz

Considering the comparison between the Ryzen9 7950X and the Xeon W-2200 series, it's been a while since the Xeon W-2200 series was released, so please consider that the latecomer Ryzen9 7950X has higher CPU performance.
Since Ryzen is a consumer product, the upper limit of memory capacity is 128GB. Although it is lower than the 2200TB memory limit of the Xeon W-1 series, since the assumed memory capacity was 64GB, we have judged that this point will not be a problem.

The configuration of this case study is based on the conditions given by the customer.
Please feel free to contact us even if you are considering different conditions from what is posted.

■FAQ

・What is Gaussian?
Gaussian is a computational chemistry software developed by Gaussian in the United States.
Predictive calculations of electronic structures and molecular properties are possible, and it is used for various purposes, not limited to quantum chemical calculations and molecular dynamics calculations.

reference:Gaussian *Jumps to an external site

・What is R?
R is an open source and free software programming language/development execution environment for statistical analysis.Used in calculations and graphing for statistical processing.
Since many libraries exist, complex techniques can be handled by simply calling the library.

reference:The R Project for Statistical Computing *Jumps to an external site

・What is a boost clock?
A function that automatically increases the clock speed with the technology "Precision Boost 2000" installed in AMD Ryzen series and Ryzen Threadripper 2 series and later products.Based on various factors such as the appropriate temperature environment, system environment, workload, and the number of active CPU cores, the clock speed is automatically increased when it is determined that there is room in the CPU and more powerful CPU processing power is required. be done.

reference:TAMD Ryzen Technology: Enhanced Precision Boost 2 Performance (AMD) *Jumps to an external site