[ase-users] RuntimeError: use fewer bands or more basis functions
Marcin Dulak
Marcin.Dulak at fysik.dtu.dk
Tue May 20 11:14:45 CEST 2014
Hi,
On 05/20/2014 10:43 AM, heineahansen wrote:
> Hello mailing list,
>
> I have tried to do calculations in GPAW (v 0.10.0.11364) on a slab with stoichiometry H1C8O1Pt10.
> GPAW crashes during or after the initial “memory estimate” with the following error
>
> Traceback (most recent call last):
> File "relax_slab.py", line 55, in <module>
> dyn.run(fmax=0.02)
> File "/home/niflheim/xxx/usr/lib/svn/ase/ase/optimize/optimize.py", line 114, in run
> f = self.atoms.get_forces()
> File "/home/niflheim/xxx/usr/lib/svn/ase/ase/atoms.py", line 711, in get_forces
> forces = self._calc.get_forces(self)
> File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/aseinterface.py", line 69, in get_forces
> force_call_to_set_positions=force_call_to_set_positions)
> File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/paw.py", line 224, in calculate
> self.set_positions(atoms)
> File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/paw.py", line 304, in set_positions
> self.wfs.initialize(self.density, self.hamiltonian, spos_ac)
> File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/wavefunctions/fdpw.py", line 68, in initialize
> basis_functions, density, hamiltonian, spos_ac)
> File "/home/opt/el6/dl160g6/gpaw-0.10.0.11364-dl160g6-tm-gfortran-openmpi-1.6.3-acml-4.4.0-hdf5-1.8.10-sl-1/lib64/python2.6/site-packages/gpaw/wavefunctions/fdpw.py", line 75, in initialize_wave_functions_from_basis_functions
> raise RuntimeError('use fewer bands or more basis functions')
> RuntimeError: use fewer bands or more basis functions
> GPAW CLEANUP (node 5): <type 'exceptions.RuntimeError'> occurred. Calling MPI_Abort!
>
> My calculator looks like this
>
> calc = GPAW(mode=PW(pw),
> xc='BEEF-vdW',
> kpts=(6,6,1),
> eigensolver='rmm-diis',
> #eigensolver='dav',
> mixer=mymixer(beta=0.05, nmaxold=5, weight=50),
> occupations=FermiDirac(0.10),
> maxiter=400,
> spinpol=spinpol,
> txt=token+'.out')
>
> Does anybody have suggestions how to deal with this error? Because of the very early crash, I have no idea how many bands or basis functions GPAW tried to use before crashing.
this is due to band-parallelization being switched on what makes the
number of bands to be automatically adjusted to match the number of cores.
Add basis='dzp' - this should provide enough basis.
You could also consider staying with eigensolver='dav', disabling band
parallelization with parallel={'band':1} and
allowing imbalance for k-point parallelization with idiotproof=False.
With these setting you cannot run the job on more cores
than you have k-points (+ spin in your case), but dav can still be
faster than rmm-diis. You will need to test this two alternatives.
Best regards,
Marcin
>
> Best Regards,
> Heine
>
>
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