[Wien] hardware for wien2k

[Peter Blaha]

The CPU is one of the new "Nehalem I7" cpus, so thats what I would also buy.
Compare prices of different vendors! For those new high end systems 
there could be quite some difference.

Most likely you can stay without infiniband, since you deal with 
metallic systems and will need k-points anyway. One can use 
parallelization with mkl (OMP_NUM_THREAD) which works very well for 2 
cores (less efficient for 4 cores) and mpi in lapw0 (just 4-8 cores)
in case memory is an issue.

Anne-Christine Uldry schrieb:
> Dear Wien2k community,
> 
> My group is considering buying some hardware that would be dedicated 
> mostly to running Wien2k as efficiently as possible. We are working on 
> iron-based magnetic systems. Typically, we would like to look at say 128 
> atoms supercells. Our computer officer suggested buying 5 blades with 
> each 2 quadcore 2.5GHz Intel E5540 CPUs and 24 GB of RAM (gigabit 
> interconnet...infiniband might be added later, but I think I will stick 
> to k-point parallelisation only). So that would give us 40 cores with 
> 3GB of memory per core. Does this sound like a sensible choice for the 
> type and size of system we want to look at ?
> 
> Kind regards
> Anne-Christine Uldry
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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