[ESPResSo-devel] Cluster Hardware Requirements

[Mingyang Hu]

Dear all,

I hope to get some suggestion from some of you who have experience in running Espresso on different types of hardwares. 

The new AMD Opterons (12 or 16 core/chip) seem to have a very good balance between number of cores and the amount of cache. Has anyone who's using this CPU ever met some problem when running Espresso or other MD programs? How's the scalability of Espresso running on ~50ish cores?

Also, I have a more general question regarding the cache as a guidance for future simulations. As far as I understand, one advantage of doing MD simulation is that during calculation, the amount of information stored on a local processor is moderate so that one can possibly fit the data into the cache of the processors. So I wonder how much cache do we normally need for typical situations where we simulate 1-100 thousands of particles (e.g. to hold the r,v,f, lists and so on)? How many particles can 1MB/core L2+L3 cache support? 

Thank you.

Mingyang

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Mingyang Hu

PhD Candidate

Department of Physics

Carnegie Mellon University