[Wien] Workstation

[Mohammed Abujafar]

Dear Developers and users,Hi!
I am concerning about purchasing a workstation with 64 cpu and 64 GB RAM if it 
is available which is compatible to WEIN2k. Otherwise, please suggest to me 
what kind of workstation is the best for doing calculations up to 100 atoms.My 
university is now ready to fund this project up to 10,000 $. I need your advice 
regarding this matter.Any alternative suggestion will be so appreciated. Your 
response will be so thankful. 
With best regardsMohammed Abujafar
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Re: [Wien] Workstation

[Gavin Abo]

You may refer to the following links, where it is suggested for 
calculations perhaps up to 100 atoms per cell to have at least a Gb 
router (or a Gb switch) and a few computers that have


an Intel i7 quad-core processor,
2 GB of RAM per core,
a Gb network card, and
a hard disk drive with hundreds of GB of disk space:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html
http://www.wien2k.at/events/ws2015/WIEN2k-installation.pdf (slide 2)
http://www.wien2k.at/hard+soft/index.html

On 3/27/2016 1:45 PM, Mohammed Abujafar wrote:

Dear Developers and users,
Hi!
I am concerning about purchasing a workstation with 64 cpu and 64 GB 
RAM if it is available which is compatible to WEIN2k. Otherwise, 
please suggest to me what kind of workstation is the best for doing 
calculations up to 100 atoms.My university is now ready to fund this 
project up to 10,000 $. I need your advice regarding this matter.Any 
alternative suggestion will be so appreciated. Your response will be 
so thankful.

With best regards
Mohammed Abujafar
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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[Wien] Non-commercial Intel fortran

[delamora]

Hi, in reference to the intel fortran

If you visit the page

http://www.wien2k.at/hard+soft/index.html

You will see;
Computer requirements

Install the Intel ifort compiler + Intels mkl-libarary (there is a free 
non-commercial version at www.intel.com)


But as far as I know this is no longer valid unless you are a student

Page from 12/2014

http://www.wrfems.info/viewtopic.php?t=861 ;

Intel Fortran compiler for non commercial are 
discontinued.
Does anybody have a different information?


Thanks


Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Gavin Abo 

Enviado: domingo, 27 de marzo de 2016 06:38 p. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Workstation

You may refer to the following links, where it is suggested for calculations 
perhaps up to 100 atoms per cell to have at least a Gb router (or a Gb switch) 
and a few computers that have

an Intel i7 quad-core processor,
2 GB of RAM per core,
a Gb network card, and
a hard disk drive with hundreds of GB of disk space:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09334.html
http://www.wien2k.at/events/ws2015/WIEN2k-installation.pdf (slide 2)
http://www.wien2k.at/hard+soft/index.html

On 3/27/2016 1:45 PM, Mohammed Abujafar wrote:
Dear Developers and users,
Hi!
I am concerning about purchasing a workstation with 64 cpu and 64 GB RAM if it 
is available which is compatible to WEIN2k. Otherwise, please suggest to me 
what kind of workstation is the best for doing calculations up to 100 atoms.My 
university is now ready to fund this project up to 10,000 $. I need your advice 
regarding this matter.Any alternative suggestion will be so appreciated. Your 
response will be so thankful.
With best regards
Mohammed Abujafar
___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Non-commercial Intel fortran

[Gavin Abo]

Intel discontinued it for short while [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11841.html 
], but it is sort of offering it again.  It used to be available for any 
non-commercial use.  However, the licensing is more restrictive now.  It 
is now only available for certain qualified uses [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12101.html 
] like for students, open source contributors, and educators.  All the 
details of the new licensing can be found on Intel's Free Software 
Development Tools site:


https://software.intel.com/en-us/qualify-for-free-software

On 3/27/2016 6:58 PM, delamora wrote:


Hi, in reference to the intel fortran

If you visit the page

http://www.wien2k.at/hard+soft/index.html


**You will see;


Computer requirements

Install the Intel ifort compiler + Intels mkl-libarary (there is a 
free non-commercial version at www.intel.com)



But as far as I know this is no longer valid unless you are a student

Page from 12/2014

http://www.wrfems.info/viewtopic.php?t=861 ;


Intel Fortran compiler for non commercial are discontinued.



Does anybody have a different information?


Thanks


Pablo
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[Wien] error

[bhat tahir]

dear sir,
when i tried to calculate the c/a ratio at constant vol.there seems an error
no energy limits found for atom?? 1? L= 1?
?'SELECT' - E-bottom?? -3.72923?? E-top -200.0?
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