[gpaw-users] Problem with compiling parallel GPAW

Wed Jul 23 10:08:43 CEST 2014

Hi,

On 07/23/2014 09:33 AM, Michalsky Ronald wrote:
> This did it:
>
> […]
> * Using standard lapack
> * Architecture: linux-x86_64
> * Building a custom interpreter
>
> I’ve but compiled the setups, etc., but get stuck when running the tests:
is GPAW_SETUP_PATH exported?
>
> gpaw-test -j 8
>
> yields: […] ImportError: libacml.so: cannot open shared object file: No such file or directory
>
> gpaw-python `which gpaw-test` 2>&1 | tee test.log
>
> yields: gpaw-python: error while loading shared libraries: libacml.so: cannot open shared object file: No such file or directory
>
> libacml.so is at $HOME/acm15.3.1/gfortran64/lib
> but writing any of these does not help:
> export PYTHONPATH=$HOME/acm15.3.1/gfortran64/lib:$PYTHONPATH
> export PATH=$HOME/acm15.3.1/gfortran64/lib:$PATH
> export LIBRARY_PATH=$HOME/acm15.3.1/gfortran64/lib:$LIBRARY_PATH
you need:

export LD_LIBRARY_PATH=$HOME/acm15.3.1/gfortran64/lib:$LD_LIBRARY_PATH

Please remove the three exports above - they are not needed.
Don't forget to run the tests in parallel:
mpiexec -np 4 gpaw-python `which gpaw-test` 2>&1 | tee test4.log
mpiexec -np 8 gpaw-python `which gpaw-test` 2>&1 | tee test8.log

>
> echo $BLASLAPACK shows:
> -L/cluster/apps/netcdf/4.1.3/x86_64/serial/gcc_4.7.2/lib -lnetcdff -lnetcdf -L/cluster/home03/mavt/ronaldm/acm15.3.1/gfortran64/lib -lacml -L/cluster/home03/mavt/ronaldm/acm15.3.1/gfortran64/lib -lacml -lgfortran
this is not relevant for GPAW - it does not use this variable.

Best regards,

Marcin
>
> Do you have an idea?
> Thanks, Ronny
>
> ________________________________________
> From: Marcin Dulak [Marcin.Dulak at fysik.dtu.dk]
> Sent: Tuesday, July 22, 2014 1:39 PM
> To: Michalsky  Ronald; gpaw-users at listserv.fysik.dtu.dk
> Subject: Re: [gpaw-users] Problem with compiling parallel GPAW
>
> Hi,
>
> On 07/22/2014 11:58 AM, Michalsky Ronald wrote:
>> Hi,
>>
>> I’ve compiled ASE but have difficulties with compiling GPAW for parallel computations (CentOS 6 OS and I’m using a gcc/4.7.2 compiler). Below I describe how I’ve complied Libxc & GPAW. The initial error message (mpicc was not found) is fixed now. However, it appears the parallel executable is not compiled due to some -R option that is not recognized. I’d appreciate your advice.
>>
>> # Initial email at Campos mailing list:
>>
>>>>> Assuming Libxc is the only missing dependency:
>> cd $HOME
>> wget http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-2.0.2.tar.gz -O libxc-2.0.2.tar.gz
>> tar xzf libxc-2.0.2.tar.gz
>> cd libxc-2.0.2
>> ./configure --enable-shared --prefix=$HOME/xc
>> make
>> make install
>> export C_INCLUDE_PATH=~/xc/include
>> export LIBRARY_PATH=~/xc/lib
>> export LD_LIBRARY_PATH=~/xc/lib
>>
>> cd $HOME
>> tar xzf gpaw-0.10.0.11364.tar.gz
>>>>> Rename: $HOME/gpaw-0.10.0.11364 to $HOME/gpaw
>> export GPAW_HOME =${HOME}/gpaw
>> cd gpaw
>>
>>>>> Edit: $HOME/gpaw/customize.py:
>> libraries = ['acml', 'gfortran']
>> library_dirs = ['/cluster/home03/mavt/ronaldm/acm15.3.1/gfortran64/lib']
>> mpicompiler = 'mpicc'
>> mpilinker = 'gfortran'
>> mpi_libraries = ['opal_wrapper']
>>
>> # Reply from From Marcin Dulak
>>
>> provide full path to mpicc. I see below from the compilation log mpicc
>> is not in PATH.
>>
>> mpicompiler = '/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/bin/mpicc'
>> mpilinker = mpicompiler
>>
>> mpi_libraries = ['opal_wrapper']
>>
>> no, this is supposed to be a library to be linked (so, for -lmpi it's
>> just "mpi"]
>>
>> mpi_libraries = ['mpi']
>>
>>> mpi_library_dirs = ['/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/bin']
>> '/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/lib'
>>
>> # My changes & notes:
>>
>>>>> I’ve edited in .bashrc:
>> export PATH=/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/bin/mpicc:$PATH
>>>>> I’ve edited in customize.py:
>> mpicompiler = '/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/bin/mpicc'
>> mpilinker = mpicompiler
>> mpi_libraries = ['mpi']
>> mpi_library_dirs = ['/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/lib']
>>>>> this avoided the error: ‘sh: mpicc: command not found’
>> # Continue “Initial email at Campos mailing list”:
>>
>> mpi_library_dirs = ['/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/bin']
>> mpi_include_dirs = ['/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/include']
>> mpi_runtime_library_dirs = ['/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/lib']
>> scalapack = False
>>
>>>>> Note, $HOME/openmpi-1.8.1.gfortran/bin contains an ‘mpicc’ symlink to the ‘opal_wrapper’ file in the same directory
>> python setup.py build_ext 2>&1 | tee build_ext.log
>>
>>>>> yielding:
>> /usr/bin/gcc -pthread -shared build/temp.linux-x86_64-2.7/c/wigner_seitz.o build/temp.linux-x86_64-2.7/c/mpi.o build/temp.linux-x86_64-2.7/c/spline.o build/temp.linux-x86_64-2.7/c/lcao.o build/temp.linux-x86_64-2.7/c/_gpaw.o build/temp.linux-x86_64-2.7/c/plane_wave.o build/temp.linux-x86_64-2.7/c/symmetry.o build/temp.linux-x86_64-2.7/c/lfc.o build/temp.linux-x86_64-2.7/c/operators.o build/temp.linux-x86_64-2.7/c/lapack.o build/temp.linux-x86_64-2.7/c/point_charges.o build/temp.linux-x86_64-2.7/c/blacs.o build/temp.linux-x86_64-2.7/c/bc.o build/temp.linux-x86_64-2.7/c/transformers.o build/temp.linux-x86_64-2.7/c/lfc2.o build/temp.linux-x86_64-2.7/c/localized_functions.o build/temp.linux-x86_64-2.7/c/mlsqr.o build/temp.linux-x86_64-2.7/c/blas.o build/temp.linux-x86_64-2.7/c/hdf5.o build/temp.linux-x86_64-2.7/c/utilities.o build/temp.linux-x86_64-2.7/c/cerf.o build/temp.linux-x86_64-2.7/c/plt.o build/temp.linux-x86_64-2.7/c/fftw.o build/temp.linux-x86_64-2.7/c/bmgs/bmgs.o build/temp.linux-x86_64-2.7/c/xc/pw91.o build/temp.linux-x86_64-2.7/c/xc/tpss.o build/temp.linux-x86_64-2.7/c/xc/revtpss.o build/temp.linux-x86_64-2.7/c/xc/revtpss_c_pbe.o build/temp.linux-x86_64-2.7/c/xc/pbe.o build/temp.linux-x86_64-2.7/c/xc/libxc.o build/temp.linux-x86_64-2.7/c/xc/rpbe.o build/temp.linux-x86_64-2.7/c/xc/m06l.o build/temp.linux-x86_64-2.7/c/xc/xc_mgga.o build/temp.linux-x86_64-2.7/c/xc/vdw.o build/temp.linux-x86_64-2.7/c/xc/xc.o build/temp.linux-x86_64-2.7/c/xc/ensemble_gga.o -L/cluster/home03/mavt/ronaldm/acm15.3.1/gfortran64/lib -L/cluster/apps/python/2.7.2/x86_64/lib64 -lacml -lgfortran -lpython2.7 -o build/lib.linux-x86_64-2.7/_gpaw.so
>> sh: mpicc: command not found
>> gfortran: error: unrecognized option '-R'
>> mpicc -DNPY_NO_DEPRECATED_API=7 -D_GNU_SOURCE=1 -DPARALLEL=1 -DGPAW_INTERPRETER=1 -Wall -std=c99 -I/cluster/apps/python/2.7.2/x86_64/lib64/python2.7/site-packages/numpy/core/include -I/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/include -I/cluster/apps/python/2.7.2/x86_64/include/python2.7 -I/cluster/apps/python/2.7.2/x86_64/include/python2.7 -o build/temp.linux-x86_64-2.7/c/bc.o -c c/bc.c
>> gfortran -o build/bin.linux-x86_64-2.7//gpaw-python build/temp.linux-x86_64-2.7/c/wigner_seitz.o build/temp.linux-x86_64-2.7/c/mpi.o build/temp.linux-x86_64-2.7/c/spline.o build/temp.linux-x86_64-2.7/c/lcao.o build/temp.linux-x86_64-2.7/c/_gpaw.o build/temp.linux-x86_64-2.7/c/plane_wave.o build/temp.linux-x86_64-2.7/c/symmetry.o build/temp.linux-x86_64-2.7/c/lfc.o build/temp.linux-x86_64-2.7/c/operators.o build/temp.linux-x86_64-2.7/c/lapack.o build/temp.linux-x86_64-2.7/c/point_charges.o build/temp.linux-x86_64-2.7/c/blacs.o build/temp.linux-x86_64-2.7/c/bc.o build/temp.linux-x86_64-2.7/c/transformers.o build/temp.linux-x86_64-2.7/c/lfc2.o build/temp.linux-x86_64-2.7/c/localized_functions.o build/temp.linux-x86_64-2.7/c/mlsqr.o build/temp.linux-x86_64-2.7/c/blas.o build/temp.linux-x86_64-2.7/c/hdf5.o build/temp.linux-x86_64-2.7/c/utilities.o build/temp.linux-x86_64-2.7/c/cerf.o build/temp.linux-x86_64-2.7/c/plt.o build/temp.linux-x86_64-2.7/c/fftw.o build/temp.linux-x86_64-2.7/c/bmgs/bmgs.o build/temp.linux-x86_64-2.7/c/xc/pw91.o build/temp.linux-x86_64-2.7/c/xc/tpss.o build/temp.linux-x86_64-2.7/c/xc/revtpss.o build/temp.linux-x86_64-2.7/c/xc/revtpss_c_pbe.o build/temp.linux-x86_64-2.7/c/xc/pbe.o build/temp.linux-x86_64-2.7/c/xc/libxc.o build/temp.linux-x86_64-2.7/c/xc/rpbe.o build/temp.linux-x86_64-2.7/c/xc/m06l.o build/temp.linux-x86_64-2.7/c/xc/xc_mgga.o build/temp.linux-x86_64-2.7/c/xc/vdw.o build/temp.linux-x86_64-2.7/c/xc/xc.o build/temp.linux-x86_64-2.7/c/xc/ensemble_gga.o  -L/cluster/home03/mavt/ronaldm/acm15.3.1/gfortran64/lib -L/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/bin -L/cluster/apps/python/2.7.2/x86_64/lib64/python2.7/config -lacml -lgfortran -lopal_wrapper -lpython2.7 -lpthread -ldl  -lutil -lm -R/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/lib  -Xlinker -export-dynamic
>>
>> * Using standard lapack
>> * Architecture: linux-x86_64
>> * Building a custom interpreter
>> * linking FAILED!  Only serial version of code will work.
>>
>> # Continue “Reply from From Marcin Dulak”:
>>
>>> sh: mpicc: command not found
>> mpicc is missing in PATH.
>>> gfortran: error: unrecognized option '-R'
>> i don't see any -R option here, where does it come from?
>> Please move the thread about building GPAW to the gpaw-users mailing
>> list: https://wiki.fysik.dtu.dk/gpaw/mailinglists.html
>>
>> # My changes & notes:
>>
>>>>> I’ve written at ‘#Hack taken from distutils to determine option for runtime_libary_dirs’ in $HOME/gpaw/config.py:
>>       else:
>>           runtime_lib_option = '-L' # chnaged from '-R' to '-L', assuming this includes linux-x86_64
> i guess there is a  bug in this part. Just don't use
> mpi_runtime_library_dirs or similar for the moment.
>>>>> This yields the error copied below. Note, the error message is the same when not hacking $HOME/gpaw/config.py but instead commenting out in customize.py:
>> # mpi_library_dirs = ['/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/lib']
>>
>> […]
>> /cluster/apps/python/2.7.2/x86_64/lib64/python2.7/config/libpython2.7.a(posixmodule.o): In function `posix_tmpnam':
>> /tmp/Python-2.7.2/./Modules/posixmodule.c:7370: warning: the use of `tmpnam_r' is dangerous, better use `mkstemp'
>> /cluster/apps/python/2.7.2/x86_64/lib64/python2.7/config/libpython2.7.a(posixmodule.o): In function `posix_tempnam':
>> /tmp/Python-2.7.2/./Modules/posixmodule.c:7317: warning: the use of `tempnam' is dangerous, better use `mkstemp'
>> build/temp.linux-x86_64-2.7/c/xc/libxc.o: In function `lxcXCFunctional_dealloc':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:194: undefined reference to `xc_func_end'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:194: undefined reference to `xc_func_end'
>> build/temp.linux-x86_64-2.7/c/xc/libxc.o: In function `lxcXCFunctional_CalculateFXC':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:758: undefined reference to `xc_lda_fxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:763: undefined reference to `xc_gga_fxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:763: undefined reference to `xc_gga_fxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:758: undefined reference to `xc_lda_fxc'
>> build/temp.linux-x86_64-2.7/c/xc/libxc.o: In function `lxcXCFunctional_Calculate':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:642: undefined reference to `xc_lda_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:647: undefined reference to `xc_gga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:647: undefined reference to `xc_gga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:653: undefined reference to `xc_mgga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:653: undefined reference to `xc_mgga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:642: undefined reference to `xc_lda_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/libxc.o: In function `get_fxc_fd_lda':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:38: undefined reference to `xc_lda_fxc_fd'
>> build/temp.linux-x86_64-2.7/c/xc/libxc.o: In function `get_point':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:65: undefined reference to `xc_lda_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:69: undefined reference to `xc_gga_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/libxc.o: In function `NewlxcXCFunctionalObject':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:852: undefined reference to `xc_family_from_id'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:854: undefined reference to `xc_func_init'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:861: undefined reference to `xc_family_from_id'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:863: undefined reference to `xc_func_init'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:866: undefined reference to `xc_family_from_id'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:868: undefined reference to `xc_func_init'
>> build/temp.linux-x86_64-2.7/c/xc/libxc.o: In function `lxcXCFuncNum':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/libxc.c:907: undefined reference to `xc_functional_get_number'
>> build/temp.linux-x86_64-2.7/c/xc/tpss.o: In function `c_tpss_12':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:292: undefined reference to `xc_gga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:308: undefined reference to `xc_gga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:325: undefined reference to `xc_gga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:292: undefined reference to `xc_gga_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:308: undefined reference to `xc_gga_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/tpss.o:/cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:325: more undefined references to `xc_gga_exc_vxc' follow
>> build/temp.linux-x86_64-2.7/c/xc/tpss.o: In function `x_tpss_para':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:125: undefined reference to `xc_lda_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/tpss.o: In function `tpss_end':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:544: undefined reference to `xc_func_end'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:547: undefined reference to `xc_func_end'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:548: undefined reference to `xc_func_end'
>> build/temp.linux-x86_64-2.7/c/xc/tpss.o: In function `tpss_init':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:534: undefined reference to `xc_func_init'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:538: undefined reference to `xc_func_init'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/tpss.c:539: undefined reference to `xc_func_init'
>> build/temp.linux-x86_64-2.7/c/xc/revtpss.o: In function `revtpss_end':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss.c:553: undefined reference to `xc_func_end'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss.c:556: undefined reference to `xc_func_end'
>> build/temp.linux-x86_64-2.7/c/xc/revtpss.o: In function `revtpss_init':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss.c:545: undefined reference to `xc_func_init'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss.c:547: undefined reference to `xc_func_init'
>> build/temp.linux-x86_64-2.7/c/xc/revtpss.o: In function `x_revtpss_para':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss.c:449: undefined reference to `xc_lda_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/revtpss.o: In function `revtpss_end':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss.c:557: undefined reference to `xc_func_end'
>> build/temp.linux-x86_64-2.7/c/xc/revtpss.o: In function `revtpss_init':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss.c:548: undefined reference to `xc_func_init'
>> build/temp.linux-x86_64-2.7/c/xc/revtpss_c_pbe.o: In function `xc_perdew_params':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss_c_pbe.c:64: undefined reference to `xc_lda_exc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss_c_pbe.c:70: undefined reference to `xc_lda'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/revtpss_c_pbe.c:67: undefined reference to `xc_lda_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/m06l.o: In function `m06l_end':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:733: undefined reference to `xc_func_end'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:736: undefined reference to `xc_func_end'
>> build/temp.linux-x86_64-2.7/c/xc/m06l.o: In function `m06l_init':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:724: undefined reference to `xc_func_init'
>> build/temp.linux-x86_64-2.7/c/xc/m06l.o: In function `c_m06l_para':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:328: undefined reference to `xc_lda_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:338: undefined reference to `xc_lda_exc_vxc'
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:372: undefined reference to `xc_lda_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/m06l.o: In function `x_m06l_para':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:656: undefined reference to `xc_gga_exc_vxc'
>> build/temp.linux-x86_64-2.7/c/xc/m06l.o: In function `m06l_init':
>> /cluster/home03/mavt/ronaldm/gpaw/c/xc/m06l.c:727: undefined reference to `xc_func_init'
>> collect2: error: ld returned 1 exit status
>> python2.7 -I/cluster/apps/python/2.7.2/x86_64/include/python2.7 -o build/temp.linux-x86_64-2.7/c/hdf5.o -c c/hdf5.c
>> /cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/bin/mpicc -o build/bin.linux-x86_64-2.7//gpaw-python build/temp.linux-x86_64-2.7/c/mlsqr.o build/temp.linux-x86_64-2.7/c/symmetry.o build/temp.linux-x86_64-2.7/c/lapack.o build/temp.linux-x86_64-2.7/c/lcao.o build/temp.linux-x86_64-2.7/c/blacs.o build/temp.linux-x86_64-2.7/c/plt.o build/temp.linux-x86_64-2.7/c/plane_wave.o build/temp.linux-x86_64-2.7/c/wigner_seitz.o build/temp.linux-x86_64-2.7/c/utilities.o build/temp.linux-x86_64-2.7/c/spline.o build/temp.linux-x86_64-2.7/c/point_charges.o build/temp.linux-x86_64-2.7/c/_gpaw.o build/temp.linux-x86_64-2.7/c/mpi.o build/temp.linux-x86_64-2.7/c/lfc2.o build/temp.linux-x86_64-2.7/c/bc.o build/temp.linux-x86_64-2.7/c/hdf5.o build/temp.linux-x86_64-2.7/c/cerf.o build/temp.linux-x86_64-2.7/c/transformers.o build/temp.linux-x86_64-2.7/c/blas.o build/temp.linux-x86_64-2.7/c/lfc.o build/temp.linux-x86_64-2.7/c/localized_functions.o build/temp.linux-x86_64-2.7/c/operators.o build/temp.linux-x86_64-2.7/c/fftw.o build/temp.linux-x86_64-2.7/c/bmgs/bmgs.o build/temp.linux-x86_64-2.7/c/xc/libxc.o build/temp.linux-x86_64-2.7/c/xc/xc_mgga.o build/temp.linux-x86_64-2.7/c/xc/tpss.o build/temp.linux-x86_64-2.7/c/xc/pw91.o build/temp.linux-x86_64-2.7/c/xc/pbe.o build/temp.linux-x86_64-2.7/c/xc/revtpss.o build/temp.linux-x86_64-2.7/c/xc/xc.o build/temp.linux-x86_64-2.7/c/xc/revtpss_c_pbe.o build/temp.linux-x86_64-2.7/c/xc/ensemble_gga.o build/temp.linux-x86_64-2.7/c/xc/vdw.o build/temp.linux-x86_64-2.7/c/xc/rpbe.o build/temp.linux-x86_64-2.7/c/xc/m06l.o  -L/cluster/home03/mavt/ronaldm/acm15.3.1/gfortran64/lib -L/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/lib -L/cluster/apps/python/2.7.2/x86_64/lib64/python2.7/config -lacml -lgfortran -lmpi -lpython2.7 -lpthread -ldl  -lutil -lm -L/cluster/home03/mavt/ronaldm/openmpi-1.8.1.gfortran/lib  -Xlinker -export-dynamic
>>
>> * Using standard lapack
>> * Architecture: linux-x86_64
>> * Building a custom interpreter
>> * linking FAILED!  Only serial version of code will work.
> you miss libxc linking.
> This is because of: libraries = ['acml', 'gfortran']
> It should be:
>
> libraries += ['acml', 'gfortran']
>
> Best regards,
>
> Marcin
>> Ronald Michalsky
>> Postdoctoral Research Associate
>> ETH Zürich
>> Institute of Energy Technology
>> ML K 23, Sonneggstr. 3
>> 8092 Zürich, Switzerland
>> Tel: +41-44-6338383
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>>
>
> --
> ***********************************
>
> Marcin Dulak
> Technical University of Denmark
> Department of Physics
> Building 307, Room 229
> DK-2800 Kongens Lyngby
> Denmark
> Tel.: (+45) 4525 3157
> Fax.: (+45) 4593 2399
> email: Marcin.Dulak at fysik.dtu.dk
>
> ***********************************
>
>
>
>

-- 
***********************************

Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

***********************************