[QE-users] Problem when running the pw.x executable

[Aziz Fall]

No, I did not add that configuration as part of configure but I did change
the make.inc

to have SCALAPACK_LIBS = -L/opt/intel/mkl/lib/intel64 -lmkl_intel_lp64
-lmkl_tbb_thread -lmkl_core -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
-lpthread -ltbb -lstdc++ -lm -ldl  and
MPI_LIBS       =  -L/opt/intel/impi/2018.3.222/lib64/ -lmpi, is that not
enough or should I configure it again with the exact options
--with-scalapack=intel?

Thank You,
Sincerely Aziz Fall

On Tue, Aug 7, 2018 at 6:04 PM, Ye Luo <xw111luoye at gmail.com> wrote:

> That seems for openmpi.
> Did you put --with-scalapack=intel when you run configure?
> Ye
>
> ===================
> Ye Luo, Ph.D.
> Leadership Computing Facility
> Argonne National Laboratory
>
> 2018-08-07 16:42 GMT-05:00 Aziz Fall <afall at umich.edu>:
>
>> Dear Quantum espresso team,
>>
>> So recently I have been trying to run the executable pw.x on the bin
>> directory. I pass in my input and output file appropriately, and I am using
>> intel's Parallel studio compiler, with intel MPI. but when I run the
>> program I get the following error
>>
>> pw.x: symbol lookup error: /usr/lib/libblacsCinit-openmpi.so.1:
>> undefined symbol: ompi_mpi_comm_world
>>
>>
>>
>> my LD_LIBRARY_PATH is the following
>>
>> LD_LIBRARY_PATH=/opt/intel/compilers_and_libraries_2018.3.
>> 222/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries
>> _2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_
>> libraries_2018.3.222/linux/compiler/lib/intel64_lin:/opt/
>> intel/compilers_and_libraries_2018.3.222/linux/mkl/lib/
>> intel64_lin:/opt/intel/compilers_and_libraries_2018.
>> 3.222/linux/compiler/lib/intel64:/opt/intel/compilers_
>> and_libraries_2018.3.222/linux/compiler/lib/intel64_
>> lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/
>> mpi/intel64/lib:/opt/intel/compilers_and_libraries_2018.
>> 3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_libraries_
>> 2018.3.222/linux/ipp/lib/intel64:/opt/intel/compilers_
>> and_libraries_2018.3.222/linux/compiler/lib/intel64_
>> lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/
>> mkl/lib/intel64_lin:/opt/intel/compilers_and_libraries_
>> 2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/
>> compilers_and_libraries_2018.3.222/linux/tbb/lib/intel64/
>> gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/intel/
>> debugger_2018/libipt/intel64/lib:/opt/intel/compilers_and_
>> libraries_2018.3.222/linux/daal/lib/intel64_lin:/opt/
>> intel/compilers_and_libraries_2018.3.222/linux/mpi/intel64/
>> lib:/opt/intel/compilers_and_libraries_2018.3.222/linux/
>> mpi/mic/lib:/opt/intel/compilers_and_libraries_2018.
>> 3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_
>> and_libraries_2018.3.222/linux/mkl/lib/intel64_lin:/
>> opt/intel/compilers_and_libraries_2018.3.222/linux/compiler/
>> lib/intel64:/opt/intel/compilers_and_libraries_2018.
>> 3.222/linux/compiler/lib/intel64_lin:/opt/intel/compilers_
>> and_libraries_2018.3.222/linux/mpi/intel64/lib:/opt/
>> intel/compilers_and_libraries_2018.3.222/linux/mpi/mic/lib:/
>> opt/intel/compilers_and_libraries_2018.3.222/linux/
>> ipp/lib/intel64:/opt/intel/compilers_and_libraries_2018.
>> 3.222/linux/compiler/lib/intel64_lin:/opt/intel/
>> compilers_and_libraries_2018.3.222/linux/mkl/lib/intel64_
>> lin:/opt/intel/compilers_and_libraries_2018.3.222/linux/
>> tbb/lib/intel64/gcc4.7:/opt/intel/compilers_and_libraries_
>> 2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/intel/
>> debugger_2018/iga/lib:/opt/intel/debugger_2018/libipt/
>> intel64/lib:/opt/intel/compilers_and_libraries_2018.3.222/
>> linux/daal/lib/intel64_lin:/opt/intel/compilers_and_librar
>> ies_2018.3.222/linux/mpi/intel64/lib:/opt/intel/compile
>> rs_and_libraries_2018.3.222/linux/mpi/mic/lib:/opt/intel/
>> compilers_and_libraries_2018.3.222/linux/compiler/lib/intel
>> 64_lin:/opt/intel/compilers_and_libraries_2018.3.222/
>> linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_librar
>> ies_2018.3.222/linux/compiler/lib/intel64:/opt/intel/
>> compilers_and_libraries_2018.3.222/linux/compiler/lib/intel
>> 64_lin:/opt/intel/compilers_and_libraries_2018.3.222/
>> linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_
>> 2018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_
>> libraries_2018.3.222/linux/ipp/lib/intel64:/opt/intel/
>> compilers_and_libraries_2018.3.222/linux/compiler/lib/
>> intel64_lin:/opt/intel/compilers_and_libraries_2018.
>> 3.222/linux/mkl/lib/intel64_lin:/opt/intel/compilers_and_
>> libraries_2018.3.222/linux/tbb/lib/intel64/gcc4.7:/opt/
>> intel/compilers_and_libraries_2018.3.222/linux/tbb/lib/
>> intel64/gcc4.7:/opt/intel/debugger_2018/iga/lib:/opt/
>> intel/debugger_2018/libipt/intel64/lib:/opt/intel/compile
>> rs_and_libraries_2018.3.222/linux/daal/lib/intel64_lin:/
>> opt/intel/compilers_and_libraries_2018.3.222/linux/daal/../
>> tbb/lib/intel64_lin/gcc4.4
>>
>>
>>
>> any help will be highly appreciated. Thanks in advanced
>>
>> Sincerely Aziz Fall
>>
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