machine for reaction path calculation

2022 January 10 TEGARA Co., Ltd. Research workstation, R & D PC configuration example (Tegsys)

We received an inquiry regarding the introduction of a machine for research on alloy catalysts.Specific applications and conditions are as follows.

・Using Quantum ESPRESSO with Winmostar, it is assumed to calculate the surface electronic state, calculate the system in which reactive species (propylene, hydrogen, etc.) are adsorbed, and calculate the reaction path by the NEB method.

・Since metal compounds are used, some of them have more than 10 atoms in the unit cell.

・Since this is an estimate for budget application, the specific budget has not been decided, but for the time being, it is assumed to be about 50 yen.

From our company, we proposed a configuration that we considered with an amount close to the budget of 50 yen.

【Main Specifications】

CPU AMD Ryzen9 7950X (4.50GHz 16 cores)
memory 128GB
storage 2TB SSD S-ATA
Video Nvidia T400
network on board (10/100/1000Base-T x1
Housing + power supply Middle tower case + 850W
OS Microsoft Windows 11 Pro 64 bit

■ Points

・Quantum ESPRESSOOfficial CPU benchmark data has been released.

・AMD series multi-core CPU is advantageous in terms of performance.

・The CPU that can be supported within the budget in the benchmark list isRyzen9 5900X 12 cores,Ryzen9 5950X 16 coresIs applicable.

※reference:Performance Metrics (Quantum ESPRESSO) *Jumps to an external site

In your proposalUses a newer generation product than the CPU on the benchmark listTherefore, I decided that I could aim for a higher score.

■FAQ

・What is Winmostar
Winmostar is atomic and molecular scale structural modeling software.It supports quantum chemical calculations / molecular dynamics calculations / solid state physics calculations, etc., and can perform simulations with a GUI.
※reference:Winmostar *Jumps to an external site

・What is Quantum ESPRESSO?
Quantum ESPRESSO is open source software distributed free of charge under the GNU General Public License.First-principles electronic structure calculation program.
※reference:Quantum ESPRESSO *Jumps to an external site

■ Click here for details and inquiries about this PC case
machine for reaction path calculation

* Please enter the name of the case or your desired conditions.

People who read this article also read this article