[Wien] Need Help to insstall wien2k

[Gavin Abo]

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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