[Wien] problem in wien2k installation
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 $LD_LIBRARY_PATH) do a ls -als of all directories in this variable. Alternatively, recompile WIen2k (siteconfig) with a linker-option -static-intel It should the statically link the necessary libraries. -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120526/8e96d36e/attachment.htm
[Wien] elastic properties with MBJ
Dear Wien2k users, How can the elastic properties calculated using the MBJGGA? please help me in this case. Sincerely Yours, Shahram Soleimanpour -- ?? ??? ?? ??? ??? ??? ?? ? ??? ? ?? ?? ?? ??? ?? ??? ?? ? ?? ??? ? ? ??? *$h at hr@m* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120526/e1fde21b/attachment.htm
[Wien] problem in wien2k 11 installation
Note, the not found occurs in both cases. Do a make clean in the lapw1 directory then recompile that alone. Copy it to $WIENROOT then do ldd again. It may also be that you have incorrect library options. To avoid this I normaly use -i-static On May 26, 2012 2:32 PM, Jameson Maibam j.maibam_official at yahoo.com wrote: Dear sir As per your instruction I type in the terminal ldd $WIENROOT/lapw0 and I got [root at localhost wien2k]# ldd $WIENROOT/lapw0 linux-vdso.so.1 = (0x7fff9cfff000) libmkl_intel_lp64.so = not found libmkl_intel_thread.so = not foundlibmkl_core.so = not found libpthread.so.0 = /lib64/libpthread.so.0 (0x2b843f616000) libm.so.6 = /lib64/libm.so.6 (0x2b843f833000) libiomp5.so = not found libdl.so.2 = /lib64/libdl.so.2 (0x2b843fab7000) libc.so.6 = /lib64/libc.so.6 (0x2b843fcbc000) libgcc_s.so.1 = /lib64/libgcc_s.so.1 (0x2b844005d000) /lib64/ld-linux-x86-64.so.2 (0x2b843f3f4000) Then I create a wien2k.conf file containing /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 at cd /etc/ld.so.conf.d and loaded. Then I checked again. This time I got the following: [root at localhost wien2k]# ldd $WIENROOT/lapw0 linux-vdso.so.1 = (0x7fff091ff000) libmkl_intel_lp64.so = /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so (0x2b2c156be000) libmkl_intel_thread.so = /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_thread.so (0x2b2c15e71000) libmkl_core.so = /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.so (0x2b2c16ece000) libpthread.so.0 = /lib64/libpthread.so.0 (0x2b2c17f09000) libm.so.6 = /lib64/libm.so.6 (0x2b2c18126000) libiomp5.so = not found libdl.so.2 = /lib64/libdl.so.2 (0x2b2c183aa000) libc.so.6 = /lib64/libc.so.6 (0x2b2c185af000) libgcc_s.so.1 = /lib64/libgcc_s.so.1 (0x2b2c1895) /lib64/ld-linux-x86-64.so.2 (0x2b2c1549c000) This results in the following error while running scf: /home/james/wien2k/lapw0: error while loading shared libraries: libiomp5.so: cannot open shared object file: No such file or directory stop error Please help me. Jameson Maibam Assam university -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120526/02bdc2d9/attachment.htm
