[Wien] problem in wien2k11 installation

[Gavin Abo]

The LD_LIBRARY_PATH looks like it has what it needs.

I assume that the error appears in w2web.

Did you kill and restart w2web? If w2web is still running from before 
you changed the .bashrc settings, it will not recognize the new settings.

1. *ps -ef  | grep w2web*
username pid
2. *kill pid* (pid number for all running w2web)
3. *w2web* (in new terminal with the new .bashrc settings)
Note: Step 1 and 2 can be replaced by computer restart.

Have you tried running the scf cycle in the command line instead of w2web?

*run_lapw -cc 0.0001 -NI* (in case directory for TiC example)

On 5/18/2012 1:21 AM, Jameson Maibam wrote:
> Dear sir thank you for helping me.
> I tried by following your instruction. But the problem is not solved.
> My .bashrc looks like this:
> # .bashrc
> # Source global definitions
> if [ -f /etc/bashrc ]; then
> . /etc/bashrc
> fi
> # User specific aliases and functions
> export 
> LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64
> (export  and LD_ ....... are in the same line in the .bashrc)
> source /opt/intel/composer_xe_2011_sp1.9.293/bin/ifortvars.sh intel64
> source /opt/intel/composer_xe_2011_sp1.9.293/mkl/bin/mklvars.sh intel64
> export MKL_TARGET_ARCH=intel64
> [james at localhost ~]$ echo $LD_LIBRARY_PATH
> opt/intel/composer_xe_2011_sp1.9.293/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.9.293/m
> kl/lib/intel64:/opt/intel/composer_xe_2011_sp1.9.293/compiler/lib/intel64:/opt/intel/composer_xe_201
> 1_sp1.9.293/compiler/lib/intel64:/opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64::/opt/intel/co
> mposer_xe_2011_sp1.9.293/mkl/lib/intel64:/opt/intel/composer_xe_2011_sp1.9.293/debugger/lib/intel
> 64:/opt/intel/composer_xe_2011_sp1.9.293/mpirt/lib/intel64
> When I type"ls 
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so" 
> in the terminal
> [james at localhost ~]$ ls 
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so
> I got the following line:
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so
> Regarding the compiler options, my current settings urrent settings are:
> OCompiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
> -traceback
> LLinker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
> PPreprocessor flags'-DParallel'
> RR_LIB (LAPACK+BLAS):-lmkl_lapack95_lp64 -lmkl_intel_lp64 
> -lmkl_intel_thread -lmkl_core -openmp -lpthread
> SSave and Quit
> Still the error messagecomes
> /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
>  I have also seen the following during the installation
> Your MKL_TARGET_ARCH=intel64
> You have the following mkl libraries in 
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64 :
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_scalapack_lp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_solver_ilp64_sequential.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_thread.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_pgi_thread.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_scalapack_ilp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gf_ilp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_thread.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_lapack95_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_sp2dp.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_mc3.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_scalapack_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_mc.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_mc.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gnu_thread.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_solver_lp64_sequential.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_mc2.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_rt.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_solver_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gnu_thread.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_cdft_core.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_avx.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gf_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_solver_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_p4n.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_core.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_sequential.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_ilp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_pgi_thread.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_scalapack_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_def.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_avx.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blas95_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_lapack95_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_intelmpi_ilp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_sp2dp.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blas95_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gf_lp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_p4n.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_cdft_core.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_sequential.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_intel_lp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_sgimpt_lp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_mc3.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_vml_def.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_gf_ilp64.a
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.so
> /opt/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_sgimpt_ilp64.a
> On the next screen you must choose suitable mkl and lapack libraries
> Hit Enter to continue
> Please help me
> Jameson Maibam
> Assam University Silchar
>
>
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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