[gmx-users] GPU-accelerated desktop PC for MD simulations

[Szilárd Páll]

Hi,

The workstation hardware benchmarked in our recent paper [1] is quite
decent. You should also browse the past discussions on the list.

For best performance in a desktop setup a Haswell-E CPU (i7 4960X or 4930)
and a GTX 980/980 Ti is the best bet, for something mid-range I'd go with a
high-clocked Core i5 CPU and a GTX 970 or 960.


[1] http://onlinelibrary.wiley.com/doi/10.1002/jcc.24030

--
Szilárd

On Thu, Sep 17, 2015 at 3:18 AM, Gustavo Avelar Molina <
avelarmolinagustavo at gmail.com> wrote:

> Hi everyone,
>
> I want to build a new GPU-accelerated desktop PC for MD simulations of
> relatively simple protein/carbohydrate systems. No QM-MM simulations is
> intended for now. For instance, I have been working with a protein of
> approximately 1500 atoms in the presence of small carbohydrates (<100
> atoms). For the protein alone, my home PC (i5-4570 CPU 3.20GHz, not
> GPU-accelerated) does approximately 5 ns/day, so I want something
> considerably faster than that.
>
> Which hardware should I choose? Could you suggest low to high price
> configurations with good power considering the current technology
> available?
>
> Thank you very much for your time.
>
> Best regards,
>
> Gustavo
>
> ==========================================
> Gustavo Avelar Molina, B.Sc. Chem.
> M.Sc. Chem. Student
>
> Department of Chemistry
> Faculty of Philosophy, Sciences and Literature of Ribeirão Preto
> Protein Biochemistry and Biophysics Laboratory
> University of São Paulo, Ribeirão Preto, São Paulo, Brazil
>
> +55 16 994311221 | +55 11 949874141
>
> avelarmolinagustavo at gmail.com | gustavoavelarmolina at usp.br
>
> https://lbbpusp.wordpress.com/ |
>
> <http://lattes.cnpq.br/2635231595873784>
> <
> https://www.dropbox.com/s/knqpqnehdpj4qfr/Gustavo%20Avelar%20Molina%20CV.pdf?dl=0
> >
> <https://www.researchgate.net/profile/Gustavo_Avelar_Molina>
>
> ==========================================
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