[gmx-users] Ruuning MD simulation on laptop

[Matthew Fisher]

So the answer is yes, you can, but I'm not sure you should.

Assuming you have a mid to high end gaming laptop - say something like a i7-8750H with a Nvidia MaxQ 1070 (i.e. a Gigabyte Aero 15x or equivalent; I'm just going with what I have), you will get decent performance (I can get circa 80 ns / day with 2018.6 and a 60k atom system & I'm sure 2019/2020 will improve this). However, this will absolutely thrash the system, and your GPU and CPU temperatures will be near the limits very quickly (mine hit 85-90 C within a couple minutes).

Prolonged usage at those temperatures will damage your laptop and your CPU will be forced to throttle (which is going to lower performance); hence why I only ever use my laptop for things like setting up simulations, analysis and testing methodologies on toy systems.

For the sake of your own personal hardware, get a desktop. It'll cost a lot less, stay cooler (so will be around for longer) and will have faster components. As this paper shows; you really don't need to spend a lot at all: https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.26011

Hope that helps,
Matthew
________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Billy Williams-Noonan <billy.williams-noonan at monash.edu>
Sent: 05 November 2019 06:32
To: gmx-users at gromacs.org <gmx-users at gromacs.org>
Cc: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
Subject: Re: [gmx-users] Ruuning MD simulation on laptop

Commonly used gaming cards can accelerate MD simulations quote quickly, but
you'd be wanting to invest about a grand on one. There would also be a
problem with load imbalance then, where the CPUs are struggling to keep up
with the GPUs. So you'd want to have a decent number of decent quality
logical cores running alongside the GPU as well. You'd probably want to
spend at least AU$2000 on the lap top.

Cheers,
Billy

On Tue., 5 Nov. 2019, 5:22 pm Swapnil Bhujbal, <swapnilbhujbal18 at gmail.com>
wrote:

> Dear users,
>
> I'm a Ph.D. student. Usually, I do protein-ligand MD simulation for
> 50-100ns in my lab. So can I use any gaming laptop with a good graphics
> card in it for running the simulation? Would you recommend to install
> Gromacs on a GPU in a laptop?
> Your suggestions are highly appreciated.
> Thank you in advance.
>
> Sincerely,
> Mr. Swapnil Bhujbal
> PhD Scholar,
> School of Medicine,
> Chosun University,
> South Korea.
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