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AMP-USERS  July 2017

AMP-USERS July 2017

Subject:

gpaw-python (related to #110)

From:

"El Khatib Rodriguez, Muammar" <[log in to unmask]>

Reply-To:

Amp Users List <[log in to unmask]>

Date:

Thu, 13 Jul 2017 10:35:23 -0400

Content-Type:

text/plain

Parts/Attachments:

Parts/Attachments

text/plain (31 lines)

Hi All,

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
following one:


```
OSError: [Errno 17] File exists: '0-neighborlists.ampdb'
```

When using Amp with regular python works well.There was report #110ยน
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?.

Best,

1. https://bitbucket.org/andrewpeterson/amp/issues/110

-- 
Muammar W El Khatib Rodriguez
Postdoctoral Research Associate
Brown University School of Engineering
184 Hope Street
Providence, RI, 02912, USA
http://brown.edu/go/catalyst

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