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Errors with compiling Dalton 2013.4 on SGI Altix UV2000

Posted: 30 Jul 2014, 17:31
by nsccs
Hi, I'm trying to compile Dalton 2013.4 on an SGI Altix UV2000.

I was using the following compilers, MKL and MPI libraries.

Intel ifort/icc version 14.0.3.174
Intel MKL 11.1.3
SGI MPT 2.09

./setup --fc=ifort --cc=icc --cxx=icpc --sgi-mpt
cd build
make

The error messages are attached below.

Any help and advice would be most appreciated.

Kind regards,

Helen

---

[ 0%] Creating directories for 'gen1int'
[ 0%] Performing download step for 'gen1int'

[ 0%] No patch step for 'gen1int'
[ 0%] No update step for 'gen1int'
[ 0%] Performing configure step for 'gen1int'
-- Configuring done
-- Generating done
-- Build files have been written to: /home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/build/external/gen1int-build
[ 0%] Performing build step for 'gen1int'
[ 53%] Built target gen1int
[100%] Built target test_gen1int
[ 0%] Performing install step for 'gen1int'
[ 53%] Built target gen1int
[100%] Built target test_gen1int
Install the project...
-- Install configuration: "release"
-- Up-to-date: /home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/build/external/lib/libgen1int.a
[ 0%] Completed 'gen1int'
[ 0%] Built target gen1int
[ 0%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_matrix.F90.o
[ 0%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_shell.F90.o
[ 0%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_api.F90.o
[ 1%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_cube.F90.o
[ 1%] Building Fortran object gen1int/CMakeFiles/gen1int_interface.dir/gen1int_host.F90.o
Linking Fortran static library ../lib/libgen1int_interface.a
[ 1%] Built target gen1int_interface
[ 1%] Creating directories for 'pelib'
[ 1%] Performing download step for 'pelib'

[ 1%] No patch step for 'pelib'
[ 1%] No update step for 'pelib'
[ 2%] Performing configure step for 'pelib'
-- Using Gen1Int integral library.
-- Configuring done
-- Generating done
-- Build files have been written to: /home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/build/external/pelib-build
[ 2%] Performing build step for 'pelib'
Scanning dependencies of target pelib
[ 16%] Building Fortran object CMakeFiles/pelib.dir/src/interfaces/pe_integral_interfaces.f90.o
[ 33%] Building Fortran object CMakeFiles/pelib.dir/src/polarizable_embedding.f90.o
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1780): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [SENDCOUNT]
call mpi_scatterv(0, 0, 0, rmpi, Mkinds(1:3*npols,i),&
---------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1780): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_scatterv(0, 0, 0, rmpi, Mkinds(1:3*npols,i),&
---------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1904): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [SENDCOUNT]
call mpi_scatterv(0, 0, 0, rmpi, Fs(:,n), 3 * poldists(myid),&
---------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1904): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_scatterv(0, 0, 0, rmpi, Fs(:,n), 3 * poldists(myid),&
---------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1925): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [RECVCOUNTS]
call mpi_gatherv(Mkinds(:,n), 3 * poldists(myid), rmpi, 0, 0,&
---------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1925): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_gatherv(Mkinds(:,n), 3 * poldists(myid), rmpi, 0, 0,&
---------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1942): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [SENDCOUNT]
call mpi_scatterv(0, 0, 0, rmpi, Mkinds(:,n), 3 * poldists(myid),&
-----------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(1942): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_scatterv(0, 0, 0, rmpi, Mkinds(:,n), 3 * poldists(myid),&
-----------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(2026): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [SENDCOUNT]
call mpi_scatterv(0, 0, 0, rmpi, Mkinds(:,n),&
-------------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(2026): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_scatterv(0, 0, 0, rmpi, Mkinds(:,n),&
-------------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(2227): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [RECVCOUNTS]
call mpi_gatherv(Fels(:,i), 3 * poldists(myid), rmpi, 0, 0, 0,&
-----------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(2227): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_gatherv(Fels(:,i), 3 * poldists(myid), rmpi, 0, 0, 0,&
-----------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(2288): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [RECVCOUNTS]
call mpi_gatherv(Fnucs, 3*poldists(myid), rmpi, 0, 0, 0, rmpi, 0,&
-----------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(2288): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_gatherv(Fnucs, 3*poldists(myid), rmpi, 0, 0, 0, rmpi, 0,&
-----------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(3002): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [RECVCOUNTS]
call mpi_gatherv(Vpe, cubedists(myid), rmpi, 0, 0, 0,&
-------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(3002): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_gatherv(Vpe, cubedists(myid), rmpi, 0, 0, 0,&
-------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(3089): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [RECVCOUNTS]
call mpi_gatherv(Fpe(:,i), cubedists(myid), rmpi, 0, 0, 0, rmpi,&
---------------------^
/home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90(3089): error #8284: If the actual argument is scalar, the dummy argument shall be scalar unless the actual argument is of type character or is an element of an array that is not assumed shape, pointer, or polymorphic. [DISPLS]
call mpi_gatherv(Fpe(:,i), cubedists(myid), rmpi, 0, 0, 0, rmpi,&
---------------------^
compilation aborted for /home/columbus/chem_software/DALTON/2014/DALTON-2013.4-Source/external/pelib/src/polarizable_embedding.f90 (code 1)
make[5]: *** [CMakeFiles/pelib.dir/src/polarizable_embedding.f90.o] Error 1
make[4]: *** [CMakeFiles/pelib.dir/all] Error 2
make[3]: *** [all] Error 2
make[2]: *** [external/pelib-stamp/pelib-build] Error 2
make[1]: *** [CMakeFiles/pelib.dir/all] Error 2
make: *** [all] Error 2

Re: Errors with compiling Dalton 2013.4 on SGI Altix UV2000

Posted: 30 Jul 2014, 17:56
by magnus
Hi Helen, I will have to look into this. In the meantime if you don't need the polarizable embedding functionality, you can disable it by adding "-DENABLE_PELIB=OFF" to your setup command.
Magnus

Re: Errors with compiling Dalton 2013.4 on SGI Altix UV2000

Posted: 31 Jul 2014, 08:55
by nsccs
Hi Magnus

Many thanks for having a look at this. I look forward to a solution to resolve this problem.

Kind regards,

Helen