[Wien] installation issues

[Peter Blaha]

When one "installs" a program, it does not mean you can already use it. 
You have to make sure that your "environment" is set properly.

For WIEN2k, these two steps are   siteconfig and userconfig.

Now you have a problem with the   Fortran-compiler (ifort+mkl). It was 
probably "installed" properly, but you cannot use it properly because 
you do not have the environment.
Since your sysadmin did not configer the ifort environment properly, you 
need to add a line like the following into your   .bashrc :

source 
/whereever_your_ifort_is_installed/opt/intel/composer_xe_2013.4.183/composer_xe_2013.4.183/bin/compilervars.sh 
intel64

This will set the LD_LIBRARY_PATH variable properly

On 10/18/2013 01:47 PM, Lawal Mohammed wrote:
> Thank you so much Prof. Peter Blaha, Abo Gavin, ...
> The link you provided help. The issues are now resolved using two commands
> 1) yum install gnutplot gnuplot-x11
> 2) yum install perl-CGI
> in fedora 16 and18.
>
> Another issue, in this regard, I got this error
>
> /home/mohammed/WIEN2K/lapw0: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory
>
>>   stop error
>
> while running scf, Chakrabarti Shamik suggested that it is because the
> path for the file (libmkl_intel_lp64.so) is not properly given during
> compilation of wien2k (during userconfig_lapw). If that is the case, can
> anybody please tell me how to set the path for that file properly.
>
> Thanking you all in advance for your response.
>
> Best regards.
>
>
>
>
>
>
> On Friday, October 18, 2013 3:30 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 1- Is gnuplot installed on the non-working systems? Of note, it could be
> installed with "sudo apt-get install gnuplot" on older Ubuntu versions.
> However, I believe you have to use now "sudo apt-get install gnuplot
> gnuplot-x11" on recent Ubuntu versions, since it seems that they decided
> to remove gnuplot-x11 as a dependency of gnuplot.
>
> 2- You likely need to install a missing Perl module.  For example, for
> Fedora:
>
> https://ask.fedoraproject.org/question/8330/where-is-perl-module-cgipm-installed/
>
> Since we don't know what operating systems you are using, you can search
> the Internet or your OS support (manual, forum, etc) on how to install
> these for your systems.
>
> On 10/18/2013 12:27 AM, Lawal Mohammed wrote:
>> Dear users and developers
>>
>> We are having problems with two of our systems, and couldn't figure
>> out what is wrong. Even after checking the mailing list.
>>  1- We couldn't plot our output using rhoplot, For example, when we
>> try  electron density plots for TiC, there was no visual. However, it
>> works in some of our systems under the same condition.
>>  2- When I try to copy/upload the original case struct file into a new
>> directory for supercell calculations I got this msg
>>
>>  Can't locate CGI.pm in @INC (@INC contains: /usr/local/lib64/perl5
>> /usr/local/share/perl5 /usr/lib64/perl5/vendor_perl
>> /usr/share/perl5/vendor_perl /usr/lib64/perl5 /usr/share/perl5 .) at
>> /home/mohammed/WIEN2K/SRC_w2web/htdocs/util/upload2.pl line 3. BEGIN
>> failed--compilation aborted at
>> /home/mohammed/WIEN2K/SRC_w2web/htdocs/util/upload2.pl line 3.
>>
>> However, it works on one of our system. If there are any info that
>> anybody may need to assist we will be grateful to provide.
>>
>> With best regards
>> Mohammed lawal
>> universiti Technologi Malaysia
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------