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

2010-11-01 Thread shamik chakrabarti 
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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[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

2010-11-02 Thread 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 

> 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
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

2010-11-02 Thread shamik chakrabarti 
Dear Chandra,

Thank you very much for your kind information.

2010/11/2 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 
>
>> 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
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] what should be the best configuration of the system for DFT calculation of ceramics and polymers

2010-11-02 Thread Peter Blaha 
Fewer faster cores are better than more slower ones.
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).

More important than the number of cores is the memory. Try to get 
sufficient RAM (eg. 48 GB)

And: you will need a good mpi installation !

PS: If anybody has benchmark times for new cpus please report.

Am 01.11.2010 19:30, schrieb 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  >
>
> 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
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

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

2010-11-02 Thread shamik chakrabarti 
Dear Peter Blaha Sir,

  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,

with best regards,
Shamik Chakrabarti

On Tue, Nov 2, 2010 at 12:12 PM, Peter Blaha
wrote:

> Fewer faster cores are better than more slower ones.
> 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).
>
> More important than the number of cores is the memory. Try to get
> sufficient RAM (eg. 48 GB)
>
> And: you will need a good mpi installation !
>
> PS: If anybody has benchmark times for new cpus please report.
>
> Am 01.11.2010 19:30, schrieb 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 > >
>>
>>
>>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
>>
>>___
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at>
>>
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



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