[Wien] Need Help to insstall wien2k

[EGUCHI Gaku]

Dear Gavin Abo, SANJAY KUMAR SINGH and WIEN2k users,

The reference
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html

that I have wrote is for 64-bit version, and if one want to install on 
32-bit system,
use gcc instead of icc, or it would be failed.

Please note that the calculation itself give correct results, but only 1 
core is used for
the calculation. At present I have no idea how to activate the all cores.

Best,
Gaku Eguchi


(12/01/18 15:48), Gavin Abo wrote:
> Update 3 rather than 1 is suggested.
>
> For update 3 (or update 1) installed in the default location, set the 
> environmental variables for ifort and mkl with the following line in 
> your .bashrc for 64-bit:
>
> source /opt/intel/composerxe-2011/bin/compilervars.sh intel64
>
> Only if you are using Intel's icc compiler (instead of an alternative 
> like gcc), then you will have to find the necessary script file 
> somewhere under "/opt/intel" and source it in the .bashrc as well.
>
> For "specify a system", use "LINUX (Intel ifort 12.0 compiler + mkl)" 
> for Composer XE 2011 when running ./siteconfig.  Then, the default 
> compiler settings that Wien2k suggests should work.
>
> If one has time and are willing to figure it out on their own, one 
> should be able to compile blas and lapack found in the interfaces 
> folder (e.g., /opt/intel/composerxe-2011.3.174/mkl/interfaces/) for 
> their system, then modify the compiler settings to use them rather 
> than letting it use the prebuilt ones by Intel.
>
> Of note, a quote from 
> http://www.ehow.com/about_6720668_32-bit-vs_-64-bit.html:
>
> "If you have less than 4 GB of RAM, moving to 64-bit could actually 
> decrease system performance."
>
> Seeing now that you only have 3 GB of RAM, these means you "might" 
> benefit from using Ubuntu 10.04 LTS 32 bit.
>
> I suggest you reference the following Ubuntu 11.04 install 
> instructions, installing on Ubuntu 10.04 should be very similar (if 
> you had checked or followed the mailing list you should have found this):
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html
>      -Correction: 4-3. gunzip *.gz
>
> On 1/17/2012 9:11 PM, SANJAY KUMAR SINGH wrote:
>> Respected Prof. Peter Blaha and all wien2k users,
>>
>> I am installing wien2k on Ubuntu 10.04 LTS 64 bit. The FORTRAN 
>> composer XE 2011 update 1 has been installed.
>> I am installing on Dell  inspiron N4110  Intel((R) core(TM) i3 2330M 
>> CPU @ 2.2 GHz 3 GB RAM 64 bit operating system.
>> Can any one guide me to give correct settings in .bashrc and settings 
>> in compilations.
>> I am waiting for your kind response.
>>  I will be very grateful to you all.
>>
>> With Regards,
>>
>>
>>
>> /SANJAY KUMAR SINGH/
>> SCHOOL OF STUDIES IN PHYSICS
>> JIWAJI UNIVERSITY
>> GWALIOR - 474 011 (M.P.),INDIA
>> Mobile : +91-9229979962
>> PHONE  : +91-751-2442781  (Office)
>> FAX  : +91-751-2442784
>>
>>
>>
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>
>
>
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-- 
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail : geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
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