When you do in a terminal: ldd $WIENROOT/lapw0
With the error, it is expected to return a list with: libmkl_intel_lp64.so => not found This would be unusual, since the LD_LIBRARY_PATH is set and the libmkl_intel_lp64.so exists as you previously reported. What I can suggest is to try the following in a terminal. cd /etc/ld.so.conf.d Create your own conf file (such as wien2k.conf) in that directory containing the mkl library path (/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64) with your preferred text editor. For example: -------------------------- sudo vi wien2k.conf (run 'vi' text editor in terminal) i (press key to insert text) /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 (type text in file wien2k.conf) ESC (press key to return to command mode) :wq (type vi command for save and quit) Enter (press key) ------------------------- Load the conf file: sudo ldconfig Then, check if the error is gone and "ldd $WIENROOT/lapw0" should return in the list libmkl_intel_lp64.so => /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so If this removes the error, it is likely due to the #366728 LD_LIBRARY_PATH bug mentioned in the Ubuntu Wiki: https://help.ubuntu.com/community/EnvironmentVariables On 5/23/2012 12:29 PM, Laurence Marks wrote: > Also "ldd $WIENROOT/lapw1" is sometimes useful, particularly on remote > nodes. (Do "man ldd" for more information.) > > On Wed, May 23, 2012 at 12:12 PM, Peter Blaha > <pblaha at theochem.tuwien.ac.at> wrote: >>> I think the problem is not in w2web. Because I got the same error message >>> while running in terminal also. >>> [root at localhost TiC]$ run_lapw -cc 0.0001 -NI >>> /home/james/wien2k/lapw0: error while loading shared libraries: >>> libmkl_intel_lp64.so: cannot open shared object file: No such file or >>> directory >>> > stop error >>> Would you please tell me the necessary files that are required for wien2k >>> to run properly. Is it a problem in glibc? >> It is rather obvious which library you need: libmkl_intel_lp64.so >> >> This file should be in a directory which you have in your LD_LIBRARY_PATH >> >> Is it there ??? Is the library path set ??? (echo $LD_LIBRARY_PATH) >> do a ls -als of all directories in this variable. >> >> Alternatively, recompile WIen2k (siteconfig) with a linker-option >> -static-intel >> It should the statically link the necessary libraries. >> >> -- >> ----------------------------------------- >> Peter Blaha >> Inst. Materials Chemistry, TU Vienna >> Getreidemarkt 9, A-1060 Vienna, Austria >> Tel: +43-1-5880115671 >> Fax: +43-1-5880115698 >> email: pblaha at theochem.tuwien.ac.at >> ----------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120526/8e96d36e/attachment.htm>