I have created a class that is using GPAW and Amp as calculators and
when I submit a job that uses it to the cluster at Brown (CCV) I have
to use the gpaw-squeue bash script that calls `mpiexec/gpaw-python
$mypythonscript`. This is causing problems when running Amp like the
OSError: [Errno 17] File exists: '0-neighborlists.ampdb'
When using Amp with regular python works well.There was report #110¹
in our BTS, and the reason for that issue is that GPAW spawns one new
python process for each core that causes the `OSError` above. Although
#110 was closed it is not said how this was solved. Do you have any
suggestions for this situation?.
Muammar W El Khatib Rodriguez
Postdoctoral Research Associate
Brown University School of Engineering
184 Hope Street
Providence, RI, 02912, USA