Speed and Number of Atoms-reg

[GJK]

Dear Mr.Nordland,

We have 4 core processor and and 4GB RAM.(4 Nodes each)
Is that speed ok for running a device with more than 1000 atoms as you suggested in my previous post.If then what about the computational timing( for example Graphene nanoribbon (6,0) of 10 unit cells attached with a biosystem (say) having more than 1000 atoms.

Kindly clarify!

[Anders Blom]

It is very difficult to make exact predictions about calculations time etc. You can however set up the system you are interested in and then estimate the memory usage (http://quantumwise.com/documents/tutorials/latest/MemoryUsage).

4 GB/node sounds a bit low for so many atoms, but you didn't specify if you intend to use DFT or some of the semi-empirical models - this makes a large difference..

[GJK]

Thank you

I am using DFT.

[Anders Blom]

1000 atoms DFT will take some time.