# Hardware selection advice

**URL:** <https://gromacs.bioexcel.eu/t/hardware-selection-advice/438>\
**Category:** User discussions\
**Created:** [July 7, 2020, 8:50pm UTC](https://gromacs.bioexcel.eu/t/hardware-selection-advice/438 "2020-07-07T20:50:51Z")\
**Posts on this page:** 1\
**Page:** 1

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**Author:** ![shrinny](https://avatars.discourse-cdn.com/v4/letter/s/b38774/32.png) [@shrinny](https://gromacs.bioexcel.eu/u/shrinny)\
**Post date:** [July 7, 2020, 8:50pm UTC](https://gromacs.bioexcel.eu/t/hardware-selection-advice/438/1 "2020-07-07T20:50:52Z")

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Hi everyone,

We’ve recently secured some funding for building a few servers/workstations. These will primarily be used for gromacs simulations - mainly free energy computations; so we’re more interested in throughput with multiple simulations of the same system rather than obtaining a single long trajectory. Our typical system sizes range from 500K to 1M atoms.

We’re looking for some advice on hardware configurations. I have read the [2018 More Bang for Your Buck](https://arxiv.org/pdf/1903.05918.pdf) paper (which has been immensely useful!). I just have a couple of further questions.

- Currently we’re looking at getting a AMD threadripper 2970WX. Would we instead benefit getting multi socket machines with epyc processors? In price to performance is there any competitive Intel offerings?
- How many GPUs per machine should we get? It seems like from the bang for your buck paper 8 cores per gpu (with pme offloaded) is optimal. So with something like a 2970WX should we get 3 Gpus? Or would we benefit from getting more gpus?
- Is it anyway beneficial to get nvlink connectors?

Any further advice on the topic would be greatly appreciated.

Thanks,  
Shrinath

GROMACS version: 2020.2  
GROMACS modification: No