A customer involved in the development and research of materials and substances requested us to suggest a configuration that would operate comfortably within their budget, as the model PC configuration they had calculated for quantum chemical calculations such as Gaussian exceeded their budget of 160 million yen including tax.
The customer's configuration simulation is as follows:
CPU: Intel Xeon Gold 5520+ 2.20GHz (TB 4.00GHz) 28C/56T x 2 configuration
Memory: 256GB total DDR5 5600 REG ECC 16GB x 16
GPU: NVIDIA RTX A400 4GB (MiniDisplayPort x 4)
Storage: 1TB SSD S-ATA
Power supply: 1000W 80PLUS PLATINUM
OS: Microsoft Windows 11 Pro for WS 64bit
Based on the information you provided, we proposed the following structure:
| CPU | AMD Ryzen Threadripper 7970X 4.00GHz (boost 5.3GHz) 32C/64T |
| memory | Total 256GB DDR5 5600 REG ECC 64GB x 4 |
| Storage 1 | 1TB SSD S-ATA |
| Video | NVIDIA RTX A400 4GB (MiniDisplayPort x 4) |
| network | on board (2.5GbE x 1 10GBase-T x 1) Wi-Fi |
| Housing + power supply | Mitower type cabinet 1000W 80PLUS PLATINUM |
| OS | Ubuntu 24.04 |
We have considered the configuration based on your desired requirements.
Gaussian 16 performs molecular structure optimization and energy analysis.Software for Quantum ChemistryIt is widely used in research and development.
This type of processing places a high load on the system, so system specifications are important for efficient operation.
This software isParallel execution with multi-threadingBy utilizingDramatically reduce processing timeAvailable
About the configuration
To maximize the use of parallel processing capabilities,As many cores as possibleWe adopted the "AMD Ryzen Threadripper 7970X 4.00GHz (boost 5.3GHz) 32C/64T" which can achieve high performance.
When performing calculations with 16 or more atoms or 50 or more basis functions using Gaussian 500,1GB or more memory per coreIt is recommended to implement.
The memory is equipped with 256GB, which is more than enough to handle high-load processing.
Motherboards using this specification can accommodate up to four memory modules.
If you want to increase the capacity further, you will need to replace all of the current modules with ones of higher capacity.
For your information
In this case, within your budgetImproved storage performance and capacity expansionBy aiming atCreating a more stable operating environmentYou can also.
We provide a wide range of services, including Gaussian 16, materials engineering, and materials research.We propose systems suitable for other advanced calculation software.doing.
For details on the PC specifications suitable for each method, please see the following pages.
We will propose the optimal parts configuration based on your budget, the software you use, and your operation method. Please feel free to contact us even if you are considering conditions different from those listed.
Keyword・What is Gaussian? Gaussian is a computational chemistry software developed by Gaussian in the United States. |
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