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

[Ye Luo]

$ldd pw.x.
What prints out?
It seems that /usr/lib/libblacsCinit-openmpi.so.1 get into your binary at a
certain point. But it should not.
This is the blacs from your OS used by scalapack but it is supposed to be
the Intel one.
Ye

===================
Ye Luo, Ph.D.
Leadership Computing Facility
Argonne National Laboratory

2018-08-07 18:21 GMT-05:00 Aziz Fall <afall at umich.edu>:

> so I changed the options in configure like you suggested with the
> --with-scalapack=intel but I still get the same error after re-compiling.
> Do you have any further suggestions?
>
> On Tue, Aug 7, 2018 at 6:22 PM, Aziz Fall <afall at umich.edu> wrote:
>
>> 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_2018.3.22
>>>> 2/linux/mpi/intel64/lib:/opt/intel/compilers_and_libraries_2
>>>> 018.3.222/linux/mpi/mic/lib:/opt/intel/compilers_and_librari
>>>> es_2018.3.222/linux/compiler/lib/intel64_lin:/opt/intel/comp
>>>> ilers_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/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/daal/../tbb/lib/intel64_lin/gcc4.4
>>>>
>>>>
>>>>
>>>> any help will be highly appreciated. Thanks in advanced
>>>>
>>>> Sincerely Aziz Fall
>>>>
>>>> _______________________________________________
>>>> users mailing list
>>>> users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>>
>>>
>>>
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>>
>>
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