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CPU vs CUDA in DFT computations (new workstation choice)

Denis Zavelev
denis.zavelev@gmail.com


Hello!

Before the New Year the head of our lab let me to obtain a new workstation for my computations. Usually these are DFT computations (relatively small transition metal clusters with relativistic basis sets). Of course, we are restricted in money and can't get really powerful system. Actually, we have about $2400 for the workstation and appropriate UPS.
I planned to get AMD Phenom II 8-core CPU with appropriate motherboard and RAM amount (does Firefly 8 support more than 3.3Gb RAM?) and 4 SSD disks (1 disk for each 2 threads). Taking into account big case with good cooling, powerful PSU and 2 more HDDs for data storage, I will probably be able to get simpliest graphic card and compute using CPU only. Of course, I can get cheaper CPU (4-core), only 1 HDD for data storage and only 2 SSDs and get 1 graphic card (and in future get 1 more) but is there a reason for this?
Being brief: is it possible to make DFT computations on CUDA (I'd like to use Linux but I can use Windows 7 though) and what will make better performance: 8-core CPU + 4 SSD or 4-core CPU + GPU (far from the most powerful ones) + 2 SSD?


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