[gpaw-users] 7 failed tests

Fri Sep 6 19:14:56 CEST 2013

(This is a repost from the gpaw-developers list, since I got no replies 
there)
Hi!
After compiling gpaw 0.9.1.10645 with ase version 3.8.0.3237, numpy 
version 1.3.0 and scipy version 0.7.0 I get a number of errors in the 
tests. I'm using gpaw-setups v 0.9.9672. The cluster uses nodes with AMD 
Opteron 6238 (Interlagos) CPUs. Furthermore, I'm using gcc-compiled 
lapack (3.4.0) and openblas (0.1), and gcc-compiled openmpi v 1.6.4.

Specifically, the following tests failed (error messages further down in 
the email)
fileio/hdf5_noncontiguous.py
pw/mgo_hybrids.py
lcao_h2o.py
lcao_force.py
IP_oxygen.py
dipole.py
bse_MoS2_cut.py

I have hdf5 version 1.8.10-patch1, but maybe another version is needed 
for the latest gpaw. HDF5 is not so important for what I'm doing, so 
that problem might be acceptable. Anyway, are there any ideas as to why 
the other 6 tests failed?

These are the errors (relevant parts of the output files) I get for each 
of the tests:

pw/mgo_hybrids.py
--------------------
Traceback (most recent call last):
   File "pw/mgo_hybrids.py", line 30, in <module>
     de_skn = vxc(calc, hyb_calc) - vxc(calc, 'LDA')
   File 
"/home/r/rasmusk/pfs/programs/gpaw-0.9.1.10645/gpaw/xc/tools.py", line 
26, in vxc
     paw.get_xc_difference(xc)
   File 
"/home/r/rasmusk/pfs/programs/gpaw-0.9.1.10645/gpaw/aseinterface.py", 
line 423, in get_xc_difference
     return self.hamiltonian.get_xc_difference(xc, self.density) * Hartree
   File 
"/home/r/rasmusk/pfs/programs/gpaw-0.9.1.10645/gpaw/hamiltonian.py", 
line 405, in get_xc_difference
     xc.calculate_exx()
   File 
"/home/r/rasmusk/pfs/programs/gpaw-0.9.1.10645/gpaw/xc/hybridg.py", line 
340, in calculate_exx
     self.calculate_exx_paw_correction()
   File 
"/home/r/rasmusk/pfs/programs/gpaw-0.9.1.10645/gpaw/xc/hybridg.py", line 
613, in calculate_exx_paw_correction
     self.evc -= np.dot(D_p, setup.X_p)
TypeError: unsupported operand type(s) for *: 'float' and 'NoneType'

lcao_h2o.py
--------------------
Dipole Moment: [  7.27763290e-14   7.44357242e-14 -4.80857449e-01]
Energy -10.3905075644
Ref -10.266984
Err 0.123523564376
Traceback (most recent call last):
   File "lcao_h2o.py", line 24, in <module>
     assert err < 1e-4
AssertionError

lcao_force.py
--------------------
Forces in eV/Ang:
   0 O     1.50949    1.69245   -6.66452
   1 H    -0.91270   -1.53450    3.78840
   2 H    -0.58858   -0.11066    2.70873
Force
[[ 1.50948536  1.69244746 -6.66451859]
  [-0.91269716 -1.53449586  3.78839681]
  [-0.58857688 -0.11065799  2.70872717]]

Reference result
[[ 1.05200088  1.64950565 -5.01149812]
  [-0.70775684 -0.89551937  3.03218888]
  [-0.3330413  -0.70650306  1.77179155]]

Error
[[ 0.45748448  0.04294181  1.65302047]
  [ 0.20494032  0.63897649  0.75620793]
  [ 0.25553558  0.59584507  0.93693562]]

Max error
1.65302046563
Traceback (most recent call last):
   File "lcao_force.py", line 54, in <module>
     assert err < 3e-3
AssertionError

IP_oxygen.py
--------------------
Total Magnetic Moment: 3.000000
Spin contamination: 0.000000 electrons
Local Magnetic Moments:
0 3.0

13.965354077
Traceback (most recent call last):
   File "IP_oxygen.py", line 23, in <module>
     equal(e0, -1.88477, energy_tolerance)
   File 
"/home/r/rasmusk/pfs/programs/gpaw-0.9.1.10645/gpaw/test/__init__.py", 
line 25, in equal
     raise AssertionError(msg)
AssertionError: -1.69872400425 != -1.88477 (error: |0.186045995755| > 4e-05)

dipole.py
--------------------
Dipole Moment: [ -5.90227807e+00   1.28376553e+00 -1.18314288e-08]
2.07504659748 2.07692326303
Ref value of previous calculation 2.07342988218
Value in this calculation 2.07504659748
Error 0.00187666554622 0.00161671530144
Traceback (most recent call last):
   File "dipole.py", line 120, in <module>
     assert err2 < 2e-4
AssertionError

bse_MoS2_cut.py
--------------------
Calculating phi_qaGp
   Finished iq 0 in 0:00:00, estimated 0:00:37 left.
   Finished iq 16 in 0:00:08, estimated 0:00:29 left.
   Finished iq 32 in 0:00:15, estimated 0:00:22 left.
   Finished iq 48 in 0:00:22, estimated 0:00:15 left.
   Finished iq 64 in 0:00:29, estimated 0:00:08 left.
   Finished iq 80 in 0:00:36, estimated 0:00:01 left.
Memory used 248.773438 M

Calculating screening interaction kernel.
     RPA macroscopic dielectric constant is: 1.008
   Finished iq 0 in 0:00:14, estimated 0:02:45 left.
   Finished iq 2 in 0:00:23, estimated 0:02:22 left.
   Finished iq 4 in 0:00:33, estimated 0:02:13 left.
   Finished iq 6 in 0:00:42, estimated 0:02:03 left.
   Finished iq 8 in 0:00:51, estimated 0:01:54 left.
   Finished iq 10 in 0:01:01, estimated 0:01:44 left.

Calculating BSE matrix elements
   Finished pair orbital 0 in 0:00:02, estimated 0:02:11 left.
   Finished pair orbital 16 in 0:00:27, estimated 0:01:44 left.
   Finished pair orbital 32 in 0:00:53, estimated 0:01:19 left.
   Finished pair orbital 48 in 0:01:18, estimated 0:00:53 left.
   Finished pair orbital 64 in 0:01:44, estimated 0:00:27 left.
   Finished pair orbital 80 in 0:02:08, estimated 0:00:03 left.
Diagonalizing BSE matrix.
Use lapack.
Calculating dielectric function.

Sum rule:
N1 = 0.736282, -95.909544  % error
Memory usage: 248.77 MB

============================================================
Timing:                               incl.     excl.
...

Any suggestions are appreciated.

Rasmus

-- 
Rasmus Karlsson, PhD student
Applied Electrochemistry
School of Chemical Science and Engineering
KTH Royal Institute of Technology
SE-100 44 Stockholm
Sweden

-- 
Rasmus Karlsson, PhD student
Applied Electrochemistry
School of Chemical Science and Engineering
KTH Royal Institute of Technology
SE-100 44 Stockholm
Sweden