Thank you for your answer.
Yes, MPT was compiled with gcc/8.2.0 as a backend.
Anyway, I ended up compiling and installing MPICH2 thanks to the amber script configure_mpich and it went well it is now working.
Maybe I would have had better performances with the proprietary compilation but at least users can launch reasonably well.
Thanks again
Regards,
Gabriel
> Le 27 avr. 2021 à 13:46, Gerald Monard <gerald.monard.gmail.com> a écrit :
>
> Hello,
>
>> From your cmake.log, it seems you have 2 different C compilers: gcc and
> mpicc. Same for Fortran.
> Does your MPI implementation (mpt here) use gcc 8.2.0 as a backend? If not,
> may be using the flag -DCOMPILER=GNU is not appropriate here.
> I don't know if anyone has ever compiled Amber with this proprietary mpt
> implementation of MPI.
> Best regards,
> Greald.
>
> On Tue, Apr 27, 2021 at 7:57 PM Gabriel Cretin <gabriel.cretin.inserm.fr>
> wrote:
>
>> Hi,
>>
>> I am trying to install Amber20 on my SGI cluster with mpt/2.20 as MPI
>> compiler.
>> When I run the following cmake command:
>>
>> cmake $AMBER_PREFIX/amber20_src \
>> -DCMAKE_INSTALL_PREFIX=/opt/apps/software/Core/amber/20 \
>> -DCOMPILER=GNU \
>> -DMPI=TRUE -DCUDA=FALSE -DINSTALL_TESTS=TRUE \
>> -DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
>> 2>&1 | tee cmake.log
>>
>> I get the error below:
>>
>> --
>> **************************************************************************
>> -- Starting configuration of Amber version 20.0.0...
>> -- CMake Version: 3.11.4
>> -- For how to use this build system, please read this wiki:
>> -- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake
>> -- For a list of important CMake variables, check here:
>> -- http://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options
>> --
>> **************************************************************************
>> -- Setting C compiler to gcc
>> -- Setting CXX compiler to g++
>> -- Setting Fortran compiler to gfortran
>> -- Amber source found, building AmberTools and Amber
>> -- The C compiler identification is GNU 8.2.0
>> -- The CXX compiler identification is GNU 8.2.0
>> -- The Fortran compiler identification is GNU 8.2.0
>> -- Check for working C compiler: /opt/apps/software/pkg/gcc/8.2.0/bin/gcc
>> -- Check for working C compiler: /opt/apps/software/pkg/gcc/8.2.0/bin/gcc
>> -- works
>> -- Detecting C compiler ABI info
>> -- Detecting C compiler ABI info - done
>> -- Detecting C compile features
>> -- Detecting C compile features - done
>> -- Check for working CXX compiler: /opt/apps/software/pkg/gcc/8.2.0/bin/g++
>> -- Check for working CXX compiler:
>> /opt/apps/software/pkg/gcc/8.2.0/bin/g++ -- works
>> -- Detecting CXX compiler ABI info
>> -- Detecting CXX compiler ABI info - done
>> -- Detecting CXX compile features
>> -- Detecting CXX compile features - done
>> -- Check for working Fortran compiler:
>> /opt/apps/software/pkg/gcc/8.2.0/bin/gfortran
>> -- Check for working Fortran compiler:
>> /opt/apps/software/pkg/gcc/8.2.0/bin/gfortran -- works
>> -- Detecting Fortran compiler ABI info
>> -- Detecting Fortran compiler ABI info - done
>> -- Checking whether /opt/apps/software/pkg/gcc/8.2.0/bin/gfortran supports
>> Fortran 90
>> -- Checking whether /opt/apps/software/pkg/gcc/8.2.0/bin/gfortran supports
>> Fortran 90 -- yes
>> -- Testing if stdlib.h can be included...
>> -- Testing if stdlib.h can be included... yes
>> -- Found MPI_C: /usr/lib64/libpthread.so (found version "3.1")
>> -- Found MPI_CXX: /usr/lib64/libpthread.so (found version "3.1")
>> -- Found MPI_Fortran: /usr/lib64/libpthread.so (found version "3.1")
>> -- Found MPI: TRUE (found version "3.1")
>> -- MPI C Compiler: /opt/apps/sgi/mpt-2.20/bin/mpicc
>> -- MPI CXX Compiler: /opt/apps/sgi/mpt-2.20/bin/mpicxx
>> -- MPI Fortran Compiler: /opt/apps/sgi/mpt-2.20/bin/mpif90
>> -- If these are not the correct MPI wrappers, then set
>> MPI_<language>_COMPILER to the correct wrapper and reconfigure.
>> RegularExpression::compile(): Nested *?+.
>> RegularExpression::compile(): Error in compile.
>> CMake Error at cmake/LibraryTracking.cmake:38 (if):
>> if given arguments:
>>
>> "NOT" "("
>> "/usr/lib64/libpthread.so;/opt/apps/sgi/mpt-2.20/lib/libmpi.so" "MATCHES"
>> "/opt/apps/sgi/mpt-2.20/lib/libmpi++.so" "OR"
>> "/usr/lib64/libpthread.so;/opt/apps/sgi/mpt-2.20/lib/libmpi.so" "MATCHES"
>> "/opt/apps/sgi/mpt-2.20/lib/libmpi++.so" ")"
>>
>> Regular expression "/opt/apps/sgi/mpt-2.20/lib/libmpi++.so" cannot
>> compile
>> Call Stack (most recent call first):
>> cmake/LibraryTracking.cmake:196 (using_external_library)
>> cmake/MPIConfig.cmake:122 (import_libraries)
>> CMakeLists.txt:118 (include)
>>
>>
>> -- Configuring incomplete, errors occurred!
>> See also
>> "/opt/apps/software/src/amber/amber20_src/build/CMakeFiles/CMakeOutput.log".
>>
>> If the cmake build report looks OK, you should now do the following:
>>
>> make install
>> source /opt/apps/software/src/amber/amber20/amber.sh
>>
>> Consider adding the last line to your login startup script, e.g. ~/.bashrc
>>
>> --
>> Gabriel Cretin
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
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Received on Tue Apr 27 2021 - 07:00:03 PDT
