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Scientific Workstation

Budget (including currency): £3000

Country: UK

Games, programs or workloads that it will be used for: 
Molecular Dynamics Simulations

(GROMACS, MARTINI3, CG)

Large volume data analysis

The odd game of dota when not working

 

Other details:

Decided Hardware: 

Nvidia 3080 Ti

At least 24 core processor

Atleast 64GB in memory

 

 

Conditions:

Although this will be a powerhungry system any part choices to minimise that would be helpful.

I will be running a native windows and Linux environment in tandem so a case with large HDD storage capacity and a motherboard to support two NVME boot drives required. 
 

I am quite drawn to the cooler master HAF XB case style however they’re long gone in the UK from what I can gather.
 

Apologies there isn’t much to go on but I’m very open to any and all suggestions.

I know something like this is suited to external cloud providers however I already have access to a HPC system but limited GPU hours. This system will be used to run preliminary data and algorithm development before using the rather expensive GPU hours on HPC for production runs. 

I am in the process of drafting a letter to send regarding the NVIDIA academic hardware grants as well.

 

 

 

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You might be able to throw together the machine I use.

You'd just change the gpu to a 3080ti but otherwise could be the same. Not sure if it'll be in budget these days but can at least vouch for the hardware. I'm assuming you want more consistency/longevity > burst speed/consumer tasks

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I'm not very familiar with this usage, but you want a lot of cores and neither Threadripper not that antic X299 are going to give you actually powerful cores in that budget next to that card you mentioned. Would probably recommend going towards a 5950X and moving from there.

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PCPartPicker Part List

CPU: AMD Ryzen 9 5950X 3.4 GHz 16-Core Processor  (£501.98 @ Aria PC) 
CPU Cooler: be quiet! Dark Rock Pro 4 50.5 CFM CPU Cooler  (£72.26 @ Technextday) 
Motherboard: MSI MAG X570S TOMAHAWK MAX WIFI ATX AM4 Motherboard  (£215.99 @ Amazon UK) 
Memory: G.Skill Ripjaws V 128 GB (4 x 32 GB) DDR4-3200 CL16 Memory  (£501.32 @ Amazon UK) 
Storage: Samsung 980 Pro 1 TB M.2-2280 NVME Solid State Drive  (£125.00 @ Amazon UK) 
Storage: Samsung 980 Pro 1 TB M.2-2280 NVME Solid State Drive  (£125.00 @ Amazon UK) 
Video Card: MSI GeForce RTX 3080 Ti 12 GB VENTUS 3X OC Video Card  (£1129.78 @ Amazon UK) 
Case: Fractal Design Meshify 2 ATX Mid Tower Case  (£139.44 @ CCL Computers) 
Power Supply: Corsair RMx (2021) 850 W 80+ Gold Certified Fully Modular ATX Power Supply  (£109.99 @ AWD-IT) 
Total: £2920.76
Prices include shipping, taxes, and discounts when available
Generated by PCPartPicker 2022-07-07 00:14 BST+0100

80+ ratings certify electrical efficiency. Not quality.

 

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