[Wien] error in dstart

[Gavin Abo]

Seems a bit odd.  Usually, if you see that error, it first occurs 
earlier during initialization (i.e., dstart in init_lapw) or during a 
lapw step during the scf calculation [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg04721.html 
].

It depends a bit on how you configure and use your system.

First, I would check that the libmkl_intel_lp64.so exists in my Intel 
ifort installation:
username at computername:~/Desktop$ ls -l 
/opt/intel/mkl/lib/intel64/libmkl_intel_lp64.so
-rwxr-xr-x 1 root root 6797610 Oct 11  2013 
/opt/intel/mkl/lib/intel64/libmkl_intel_lp64.so

Next, I would locate where my compilervars.sh exists in my Intel ifort 
installation:

username at computername:~/Desktop$ ls -l /opt/intel/bin/compilervars.sh
lrwxrwxrwx 1 root root 33 Feb 20  2016 /opt/intel/bin/compilervars.sh -> 
../composerxe/bin/compilervars.sh

Then, I would check if my source line exists and is correct in my 
.bashrc file [ 
https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers 
]:

username at computername:~/Desktop$ grep "compilervars.sh" ~/.bashrc
source /opt/intel/bin/compilervars.sh intel64

Note: The above paths might be different and could change depending on 
the Intel ifort version you are using and were you set it to be installed.

There might be a few old systems out there were the .bashrc doesn't 
work, such that a conf file might need to be used instead [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08016.html 
].

Following that, I would close and open a new terminal, or restart the 
system, to reload the new .bashrc settings [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16577.html 
].

If using a queuing system, I would check the queuing system's 
documentation and internet to see if my job script needs anything 
special to propagate my environmental variables out to the nodes. For 
example, PBS might need a directive command added to the job script [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16338.html 
]: #PBS -V

If using w2web, I would either kill w2web, or restart the system, then 
execute w2web again to reload the new .bashrc settings for it [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07979.html 
].

Another possible solution should be to use static instead of dynamic 
linking:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08510.html
http://www.ghfecher.de/Fecher_CompileIntel.pdf
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16548.html

However, this currently may be more difficult to do with the latest 
WIEN2k 17.1 version:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16669.html

On 11/5/2017 1:39 AM, Sri Muralikrishna Molli, Physics, SSSIHL wrote:
> Dear All
>
> While running a band structure calculation, I got the following error:
>
> /dstart: error while loading shared libraries: libmkl_intel_lp64.so: 
> cannot open shared object file: No such file or directory/
>
> Could someone help me to resolve this issue?
>
> Thanks and Regards
>
> Muralikrishna M
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