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?
--
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