If the error is coming from composerxe, there are two possible causes that I can think of:
1) Software bug(s) 2) Instruction set compiler option More details are given below. Though, the problem is less likely to be caused by composerxe since the TiC runs without error. ------------------------------------------------------------------------------------------------------------------- In case you don't know, there is a fairly extensive list of composerxe bug fixes that have been made since the update 5 you are using. You can check out the full list of bugs since update 5 at: http://software.intel.com/en-us/articles/intel-composer-xe-2011-compilers-fixes-list/ The bug fixes in Update 9 that I see that 'might' have a significant effect on Wien2k: DPD200167060 Fortran Intel Fortran Compiler 12.0 fails to vectorize a loop which works in version 11 DPD200174066 Fortran Incorrect results with the optimization turned on DPD200261402 C, C++, Fortran Memory leak for function parameters with size >64k According to the mkl library list at: http://software.intel.com/sites/products/documentation/hpc/composerxe/en-us/mklxe/mkl_userguide_lnx/MKL_UG_Appdx__C/Directory_Structure_intel64_dyn.htm libmkl_avx.so is the "Kernel optimized for the Intel(R) Advanced Vector Extensions (Intel(R) AVX)" According to the composerxe user and reference guide: http://software.intel.com/sites/products/documentation/hpc/composerxe/en-us/2011Update/fortran/lin/index.htm The default option when -x option is not specified is SSE2. If you used the recommended compiler options by siteconfig in Wien2k, then I believe -xcode is not specified and uses the SSE2 instruction set. As described at: http://software.intel.com/en-us/articles/performance-tools-for-software-developers-intel-compiler-options-for-sse-generation-and-processor-specific-optimizations/ You can specify the compiler option AVX instruction set depending on the generation of the i7 processor: -xCORE-AVX2 (for future generation) -xCORE-AVX-I (for 3rd generation) -xAVX (for 2nd generation) -xSSE4.2 (for previous generation) or -xHost (should select this for you, the highest instruction set for the processor) So I wonder if the libmkl_avx.so error is coming from not specifying the AVX instruction set in the Wienk2 compiler options. This is something you would have to test, since I don't have an i7 system. An alternative to changing the instruction set might be to not link libmkl_avx.so. I don't know whether you manually specified -lmkl_avx in your mkl options or if it was automatically selected by one of your given libraries (my guess would be by -lmkl_core). On 4/25/2012 11:58 AM, Laurence Marks wrote: > I assume that you are using the release which works (as against the > ones which have bugs). Please check the mailing list. > > Assuming that you are, almost certainly nobody can help you without > more information than you have provided. > > 2012/4/25 Ramkumar Thapa<r.k.thapa at gmail.com>: >> Dear Profs. Gerhard Fetcher, Peter and Lawrence, >> I had installed wien2k 11.1 ver in my corei7 machine with ifort >> composerxe-2011.5.220 (mkl 10.3). I could run TiC very well and results of >> density,DOS and bandstructues are ok. However, when I run it for rare earth >> compounds like EuFeP, it gives errors like :SIGSEGV, segmentation fault >> occurred, Image:libmkl_avx.so. SCF stops after LAPW0 END. Can you please >> help me to correctly run the SCF without errors. My operating system is >> CENTOS 6.0 and 64 bits. >> Thanking you, >> Prof.R.K.Thapa >> Mizoram University >> India >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > >