[gpaw-users] Need help - gpaw test fails

[ksaha at physics.udel.edu]

Dear jens and others,

By adding "PYTHONPATH" as the environment variable with "mpiexec",  I see
that the gpaw runs well for the following:

[gpaw]$ mpiexec -machinefile $TMPDIR/machines -n $NSLOTS -envlist
PYTHONPATH  ~/bin/gpaw-python -c "import gpaw.mpi as mpi; print mpi.rank"

[examples]$ mpiexec -machinefile $TMPDIR/machines -n $NSLOTS -envlist
PYTHONPATH -envlist GPAW_SETUP_PATH ~/bin/gpaw-python H.py

-------------------------

However, while running "bee.py", I get the following message:

Traceback (most recent call last):
  File "bee.py", line 2, in ?
    from ASE.Utilities.BEE import GetEnsembleEnergies
ImportError: No module named ASE.Utilities.BEE

-------------------------

Also, while running "lcao.py", I get the following message:

  ___ ___ ___ _ _ _
 |   |   |_  | | | |
 | | | | | . | | | |
 |__ |  _|___|_____|  0.8.6806
 |___|_|

User: ksaha at compute-0-6.local
Date: Mon Jul 12 20:43:12 2010
Arch: x86_64
Pid:  3210
Dir:  /home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw
ase:   /home/ksaha/ase/ase  version:  3.5.0
numpy: /usr/lib64/python2.4/site-packages/numpy
units: Angstrom and eV
Using default value for grid spacing.
Traceback (most recent call last):
  File "lcao.py", line 12, in ?
    atoms.get_potential_energy()
  File "/home/ksaha/ase/ase/atoms.py", line 494, in get_potential_energy
    return self.calc.get_potential_energy(self)
  File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/aseinterface.py",
line 32, in get_potential_energy
    self.calculate(atoms, converge=True)
  File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/paw.py", line
219, in calculate
    self.initialize(atoms)
  File "/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/paw.py", line
573, in initialize
    par.convergence)
  File
"/home/ksaha/gpaw/build/lib.linux-x86_64-2.4/gpaw/eigensolvers/__init__.py",
line 27, in get_eigensolver
    assert isinstance(eigensolver, LCAO) == (mode == 'lcao')
AssertionError
Memory usage: 17.42 MB

============================================================
Timing:             incl.     excl.
============================================================
Initialization:     0.408     0.408  99.7%
|---------------------------------------|
Other:              0.001     0.001   0.3% |
============================================================
Total:                        0.409 100.0%
============================================================
date: Mon Jul 12 20:43:12 2010



As I reported earlier, I am still getting the "AssertionError" as:


 [ksaha at ulam gpaw]$ gpaw-python `which gpaw-test`
/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-bu-LNc
=============================================================================
ase3k_version.py                 0.023  OK
numpy_core_multiarray_dot.py     0.023  OK
gemm_complex.py                  0.023  OK
lapack.py                        0.024  OK
mpicomm.py                       0.024  OK
eigh.py                          0.025  OK
setups.py                        0.024  OK
xc.py                            0.025  OK
xcfunc.py                        0.025  OK
gradient.py                      0.030  OK
pbe_pw91.py                      0.024  OK
cg2.py                           0.027  OK
d2Excdn2.py                      0.026  OK
dot.py                           0.028  OK
blas.py                          0.026  OK
gp2.py                           0.029  OK
non_periodic.py                  0.031  OK
erf.py                           0.024  OK
lf.py                            0.032  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 332, 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                  Segmentation fault
[ksaha at ulam gpaw]$


Also, please see the following:

[ksaha at ulam test]$ python lxc_xc.py
2.0 1.0
LDA 2.90274693171e-10 dExdnb 2.90274693171e-10 dExdnb
2.0 1.0
PBE 6.32377831523e-10 dExcdsigma2 6.32377831523e-10 dExcdsigma2
2.0 1.0
revPBE 4.1867442846e-10 dExcdnb 4.1867442846e-10 dExcdnb
2.0 1.0
RPBE 2.94699376013e-10 dExcdna 2.94699376013e-10 dExcdna
2.0 1.0
LDAx 2.90274693171e-10 dExcdnb 2.90274693171e-10 dExcdnb
2.0 1.0
revPBEx 3.88416410146e-10 dExcdnb 3.88416410146e-10 dExcdnb
2.0 1.0
RPBEx 2.81688260174e-10 dExcdsigma0 2.81688260174e-10 dExcdsigma0
2.0 1.0
None-C_PW 3.09313685776e-11 dExcdna 3.09313685776e-11 dExcdna
2.0 1.0
TPSS 0.070917846674 dExcdna 0.070917846674 dExcdna
Traceback (most recent call last):
  File "lxc_xc.py", line 139, in ?
    assert error1[0] < 1.0e-9
AssertionError


Can anyone help me out of this problem. Many thanks in advance!

Regards,
Kamal