Dear Peter Blaha Sir,<div><br></div><div> Thank you very much for your reply. Sir, I have a question:: whether wien2k has been tested for Intel Xeon (6 cores) as it has been tested for Intel Xeon quad cores?.....Thanking you,</div>
<div><br></div><div>with best regards,</div><div>Shamik Chakrabarti<br>
<br><div class="gmail_quote">On Tue, Nov 2, 2010 at 12:12 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Fewer faster cores are better than more slower ones.<br>
Unless the new AMD processors are very different from previous ones (I don't know these 12 core cpus), I'd go for Intel Xeons (6 cores).<br>
<br>
More important than the number of cores is the memory. Try to get sufficient RAM (eg. 48 GB)<br>
<br>
And: you will need a good mpi installation !<br>
<br>
PS: If anybody has benchmark times for new cpus please report.<br>
<br>
Am 01.11.2010 19:30, schrieb Chandra Bhanu Basak:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div>
Dear Shamik,<br>
<br>
For 250 atoms a single server may not be a good idea. Specially for<br>
polymer where low Z elements are there... meaning higher energy cut-off...<br>
<br>
However, for compact server there are several options. In fact now a<br>
days it is possible to have motherboard that supports 4 quadcore<br>
processors (e.g. Gigabit / Asus)... on the other hand AMD came out with<br>
12 core processor...<br>
so in a single server one can have 4X12=48 cores.<br>
<br>
Doing a bit of gooling is best way to get the latest info about the<br>
hardware.<br>
<br>
Regards,<br>
<br>
C. B. Basak<br>
<br>
<br>
<br>
2010/11/1 shamik chakrabarti <<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a><br></div>
<mailto:<a href="mailto:shamikphy@gmail.com" target="_blank">shamikphy@gmail.com</a>>><div><div></div><div><br>
<br>
Dear Peter Blaha Sir and wien2k users,<br>
<br>
We want to<br>
do DFT calculation by wien2k for around *250 atoms/super cell* and<br>
we *also want to do simulation of polymer through* *material<br>
studio*. My question is what should be the best possible<br>
configuration for a server (computer) which can serve this<br>
purpose?.....we initially do not want clusterring of many nodes<br>
rather we want a compact server which will contain say atleast 2<br>
quad core processors. In terms of configuration we mainly need:<br>
<br>
(1) How many quad core processors we should use? (if it is possible<br>
to use more than 2 quad core processor in a compact server!)<br>
(2) If possible please suggest the name of the processor which can<br>
serve our purpose the best ( Example: Intel Xeon Processor W3520,<br>
2.66 GHz)<br>
(3) What should be the RAM we should be opted for?<br>
(4) Is there any other requirements except the above mentioned<br>
things we should consider?<br>
<br>
Any response will be very helpful for us. Thanks in advance.<br>
<br>
with best regards,<br>
<br>
--<br>
Shamik Chakrabarti<br>
Research Scholar<br>
Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>
IIT Kharagpur<br>
Kharagpur 721302<br>
INDIA<br>
<br>
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<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
A-1060 Vienna<br>
Austria<br>
+43-1-5880115671</font><div><div></div><div><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Shamik Chakrabarti<br>Research Scholar<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
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