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

[shamik chakrabarti]

Dear Chandra,

                    Thank you very much for your kind information.

2010/11/2 Chandra Bhanu Basak <cbbasak at gmail.com>

> 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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>


-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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