HPC Cluster

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Summary

Guinier is our in-house computing cluster for smaller-scale simulation tasks, principally molecular dynamics but quantum chemistry too.

	Head node (Guinier)	Compute nodes (patterson[1-3])	Compute node (ewald)
CPU	1× AMD Ryzen Threadripper 1950X 16-Core	1× Intel Core i7-7700 @3.60 GHz	1× Intel Core i3-3240 @3.40 GHz
RAM	64 GB	16 GB	4 GB
Home directory	7.3 TB HDD (RAID5)	Over NFSv4	Over NFSv4
Site directory	1.8 TB HDD (RAID1)	Over NFSv4	Over NFSv4
SSD	300 GB	200 GB	None
GPU	NVidia GeForce GTX 1080 Ti	NVidia GeForce GTX 1080 Ti	NVidia GeForce GTX 1050 Ti

Software on the system is managed via Spack. A non-exhaustive list of software available:

Comparative Study of Molecular Mechanics Force Fields for β-Peptidic Foldamers: Folding and Self-Association (2023)
András Wacha, Zoltán Varga, Tamás Beke-Somfai Journal of Chemical Information and Modeling 63/12 p3799-3813
American Chemical Society (ACS) DOI:10.1021/acs.jcim.3c00175
Improved Modeling of Peptidic Foldamers Using a Quantum Chemical Parametrization Based on Torsional Minimum Energy Path Matching (2019)
András Wacha, Tamás Beke‐Somfai, Tibor Nagy ChemPlusChem 84/7 p927-941
Wiley DOI:10.1002/cplu.201900180
Membrane active Janus-oligomers of β<sup>3</sup>-peptides (2020)
Imola Cs. Szigyártó, Judith Mihály, András Wacha, Dóra Bogdán, Tünde Juhász, Gergely Kohut, Gitta Schlosser, Ferenc Zsila, Vlada Urlacher, Zoltán Varga, Ferenc Fülöp, Attila Bóta, István Mándity, Tamás Beke-Somfai Chemical Science 11/26 p6868-6881
Royal Society of Chemistry (RSC) DOI:10.1039/d0sc01344g