[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

[Chandra Bhanu Basak]

Dear Shamik,

For 250 atoms a single server may not be a good idea. Specially for polymer
where low Z elements are there... meaning higher energy cut-off...

However, for compact server there are several options. In fact now a days it
is possible to have motherboard that supports 4 quadcore processors (e.g.
Gigabit / Asus)... on the other hand AMD came out with 12 core processor...
so in a single server one can have 4X12=48 cores.

Doing a bit of gooling is best way to get the latest info about the
hardware.

Regards,

C. B. Basak



2010/11/1 shamik chakrabarti <shamikphy at gmail.com>

> Dear Peter Blaha Sir and wien2k users,
>
>                                                          We want to do DFT
> calculation by wien2k for around *250 atoms/super cell* and we *also want
> to do simulation of polymer through* *material studio*. My question is
> what should be the best possible configuration for a server (computer) which
> can serve this purpose?.....we initially do not want clusterring of many
> nodes rather we want a compact server which will contain say atleast 2 quad
> core processors. In terms of configuration we mainly need:
>
> (1) How many quad core processors we should use? (if it is possible to use
> more than 2 quad core processor in a compact server!)
> (2) If possible please suggest the name of the processor which can serve
> our purpose the best ( Example: Intel Xeon Processor W3520, 2.66 GHz)
> (3) What should be the RAM we should be opted for?
> (4) Is there any other requirements except the above mentioned things we
> should consider?
>
> Any response will be very helpful for us. Thanks in advance.
>
> with best regards,
>
> --
> Shamik Chakrabarti
> Research Scholar
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
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>
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