[gpaw-users] Need help - gpaw test fails

[jensj at fysik.dtu.dk]

> Dear gpaw-users,
>
> I have installed the code in our local cluster without any problem.
> However, when I try the following test, I get some problem. Please see
> below:
>
> [ksaha at ulam gpaw]$ gpaw-python `which gpaw-test` 2>&1 | tee test.log
> /usr/lib64/python2.4/site-packages/scipy/misc/__init__.py:25:
> DeprecationWarning: NumpyTest will be removed in the next release; please
> update your code to use nose or unittest
>   test = NumpyTest().test
> Running tests in /tmp/gpaw-test-ckegXA
> ========================================================================
> ase3k_version.py                 0.023  OK
> lapack.py                        0.023  OK
> mpicomm.py                       0.023  OK
> eigh.py                          0.023  OK
> setups.py                        0.023  OK
> xc.py                            0.024  OK
> xcfunc.py                        0.024  OK
> gradient.py                      0.028  OK
> pbe_pw91.py                      0.023  OK
> cg2.py                           0.026  OK
> d2Excdn2.py                      0.026  OK
> dot.py                           0.026  OK
> blas.py                          0.025  OK
> gp2.py                           0.028  OK
> non_periodic.py                  0.030  OK
> erf.py                           0.023  OK
> lf.py                            0.031  OK
> lxc_xc.py                        0.018  FAILED!
> ##########################################################################
> Traceback (most recent call last):
>   File
> "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/test/__init__.py",
> line 325, in run_one
>     execfile(filename, {})
>   File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/test/lxc_xc.py",
> line 139, in ?
>     assert error1[0] < 1.0e-9
> AssertionError
> ########################################################################
> lxc_fxc.py                  [ksaha at ulam gpaw]$
>
>
> Is this a bug or am I making some mistake?

Could you try to run the lxc_xc.py test directly and send us the output:

 cd gpaw/test
 python lxc_xc.py > output

> Then it also fails the following test:
>
> [ksaha at ulam test]$ pwd
> /home/ksaha/gpaw/gpaw/test
> [ksaha at ulam test]$ python test.py
> Traceback (most recent call last):
>   File "test.py", line 9, in ?
>     import gpaw.mpi as mpi
>   File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/__init__.py",
> line 250, in ?
>     from gpaw.aseinterface import GPAW
>   File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/aseinterface.py",
> line 11, in ?
>     from gpaw.paw import PAW
>   File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/paw.py", line 14,
> in ?
>     import gpaw.io
>   File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/io/__init__.py",
> line 10, in ?
>     import gpaw.mpi as mpi
>   File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/mpi/__init__.py",
> line 13, in ?
>     from gpaw.utilities import is_contiguous
>   File
> "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/utilities/__init__.py",
> line 12, in ?
>     import _gpaw
> ImportError: libimf.so: cannot open shared object file: No such file or
> directory

It looks like the parallel version of GPAW works OK (gpaw-python) but the
serial version does not (_gpaw.so).  How did you build the code?  Try to
do a "python setup.py clean" followed by a "python setup.py build_ext".

> And also, I get different errors, when I submit a parallel job (in 2
> processors) executing the following:
>
> mpirun -np 2 gpaw-python -c "import gpaw.mpi as mpi; print mpi.rank"
>
> See the error message:
>
> Traceback (most recent call last):
>   File "<string>", line 1, in ?
>   File "/home/ksaha/gpaw-0.7/gpaw/__init__.py", line 250, in ?
>     from gpaw.aseinterface import GPAW
> Traceback (most recent call last):
>   File "<string>", line 1, in ?
>   File "/home/ksaha/gpaw-0.7/gpaw/aseinterface.py", line 9, in ?
>   File "/home/ksaha/gpaw-0.7/gpaw/__init__.py", line 250, in ?
>     from gpaw.aseinterface import GPAW
>     from ase.units import Bohr, Hartree
> ImportError: No module named ase.units
>   File "/home/ksaha/gpaw-0.7/gpaw/aseinterface.py", line 9, in ?
>     from ase.units import Bohr, Hartree
> ImportError: No module named ase.units
>
>
> Can anyone please suggest me how to overcome this issue? Thanks in
> advance!

What did you put in your $PYTHONPATH - "/home/ksaha/gpaw-07" or
"/home/ksaha/gpaw"?  You may need to tell mpirun to export PYTHONPATH with
"-x PYTHONPATH".

Jens Jørgen

> Regards,
> Kamal
>
>
> ==========================================================
>  Kamal K. Saha
>  Department of Physics and Astronomy
>  University of Delaware
>  Newark, DE 19716-2570
>  Phone: (302) 831-8519, Fax: (302) 831-1637
>
>  http://web.physics.udel.edu/about/directory/postdoc/kamal-k-saha
> ==========================================================
>
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