[gmx-users] Workstation choice

[Benson Muite]

Hi Olga,

The authors of:

https://github.com/bio-phys/MDBenchmark/tree/version-1.3.2

https://zenodo.org/record/1318123

May be helpful. If your data is not confidential, you may consider 
running Gromacs remotely on a cloud high performance computing resource, 
or benchmarking remotely and then purchasing a suitable configuration.

Some other information:
http://manual.gromacs.org/documentation/current/user-guide/mdrun-performance.html#
http://www.gromacs.org/GPU_acceleration
https://extras.csc.fi/chem/courses/gmx2007/Erik_Talks/building_clusters.pdf
http://www.gromacs.org/Documentation/Performance_checklist

On 09/05/2018 12:02 PM, Olga Selyutina wrote:
>   Hello,
>
> I need help in choice of the workstation for MD simulations using GROMACS.
> It is supposed to study systems consisting from 30-50k atoms, in
> particular, lipid bilayer models. Since the last generation of Intel and
> Ryzen CPU has made a big leap in performance, available workstation can’t
> be taken as a basis. Please, help to choose components of the workstation,
> particularly, GPU and CPU with total cost about $2000. What is better, to
> buy two GPUs(sli) or one GPU but more effective?
>