For something like this it is ALWAYS a good idea to put the error into a google search, e.g. search on
MKL FATAL ERROR on load the function mkl_blas_dpotrf_u_small This does not bring up an exact match, but the link http://software.intel.com/en-us/forums/showthread.php?t=61978 looks useful. This suggests that you have something wrong with how the mkl libraries have been linked in. Did you use -istatic which will force them to be static linked, and do you have LD_LIBRARY_PATH setup right and exported? A useful command is ldd, e.g. ldd /home/sufyan2020/WIENROOT/lapw1 This will show you the shared libraries that lapw1 is expecting to find, and will say if they are not available. This should get you started on some debugging of the problem. 2011/11/10 sufyan <sufeer03 at gmail.com>: > > > Dears users, > i am new user in wien2k community? and i need your help > i run my case? with the version 11.1 but i have > > using WIEN2k_11.1 (Release 5/4/2011) in /home/sufyan2020/WIENROOT > > > ??? start ??? (Thu Nov 10 12:58:20 WET 2011) with lapw0 (40/99 to go) > > ??? cycle 1 ??? (Thu Nov 10 12:58:20 WET 2011) ??? (40/99 to go) > >>?? lapw0 ??? (12:58:20) 8.292u 0.108s 0:08.40 99.8%??? 0+0k 0+3720io 0pf+0w >>?? lapw1? -up??? ??? (12:58:29) MKL FATAL ERROR on load the function >> mkl_blas_dpotrf_u_small > 0.820u 0.036s 0:01.01 84.1%??? 0+0k 0+1216io 0pf+0w > error: command?? /home/sufyan2020/WIENROOT/lapw1 uplapw1.def?? failed > >>?? stop error > > Thank you for helps. > ?????? Sincerely, > ?? sufyan Naji > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi