Gaussian, LAMMPS, and GROMACS workstation

A client involved in computational chemistry and molecular simulation research contacted us to inquire about the introduction of a PC for computational purposes, such as reaction mechanism analysis, protein docking, and in silico (computational chemistry) screening.

We mainly use Gaussian16, but also LAMMPS and GROMACS, and feel that the current machine is lacking in performance.

In the future, we plan to migrate to a Linux environment and use LAMMPS and GROMACS as the main tools.
The client's budget was approximately 100 million yen (exceeding this limit is acceptable), and they asked if they could take advantage of Gaussian's double precision (fp64) capabilities.

CPU	AMD Ryzen9 9950X 4.30GHz (up to 5.70GHz at Boost) 16C/32T
memory	Total 128GB DDR5 5600 32GB x 4
Storage 1	2TB SSD M.2 NVMe Gen4
Video	NVIDIA GeForce RTX5090 32GB
network	on board (2.5G x1) Wi-Fi, Bluetooth
Housing + power supply	Mid-tower chassis + 1500W 80PLUS TITANIUM
OS	Microsoft Windows 11 Professional 64bit

CPU and memory

Since Gaussian performs most of its calculations on the CPU, the number of cores used in parallel and the effective clock speed directly affect the calculation time.
This time, we chose the Ryzen 9 9950X (16 cores), which can ensure parallel computing performance within your budget.

The memory is equipped with 128GB (32GB x 4) to meet your needs.
The Ryzen 9 9950X supports up to 192GB, but in this configuration all slots are used.
Therefore, if you want to increase the memory capacity to 192GB, you should do so by addingAll existing modules must be replaced.

GPU selection

We have prepared quotes for each of the three options you have chosen.
This time, the balance between price and performance was examined. RTX 5090 (32GB) configurationIs introduced.

Please note that the requested GPUs are models primarily designed for single-precision (fp32) processing.
The RTX 5090 can also handle double precision (fp64) calculations,When fp64-focused analysis does not provide the expected performancein XNUMX minutes by bus from Yonago Station.
In that case, we will propose the optimal configuration based on your budget and the need for double-precision calculations.

For those who are active in these fields Computational Chemistry Molecular Simulation Drug Discovery Science Materials science computational biology

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 Gaussian? Gaussian is a commercial software for quantum chemical calculations that can predict molecular electronic structures, reaction mechanisms, spectral properties, and more with high accuracy. It is widely used by university and corporate researchers in the fields of chemistry, materials, and medicine, and covers a wide range of theoretical methods, including DFT and post-HF. Due to its high calculation accuracy and reliability, it is highly regarded as a standard tool for basic and applied research that requires quantitative understanding at the molecular level. reference:Gaussian, Inc. *Jumps to an external site What is LAMMPS? LAMMPS is an open-source molecular dynamics simulation software that can handle large-scale atomic and molecular systems. Used by university and corporate researchers in the fields of materials science, nanotechnology, and soft matter, it is capable of analyzing ultra-large-scale systems through parallel computing and GPU support. Its major strengths are its high degree of freedom in force fields and models, and its suitability for implementing original methods and advanced materials research. reference:LAMMPS Molecular Dynamics Simulator *Jumps to an external site What is GROMACS? GROMACS is an open source software for molecular dynamics simulations that is well-known for its high speed, and is particularly strong in analyzing biomolecules such as proteins and lipids. It is widely used by university and corporate researchers in the fields of biophysics, computational chemistry, and drug discovery, and operates highly efficiently in both CPU and GPU environments. reference:GROMACS – Welcome to GROMACS *Jumps to an external site