[gpaw-users] Need help - gpaw test fails

[ksaha at physics.udel.edu]

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?

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


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!

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
==========================================================