[gpaw-users] TypeError after upgrade to GPAW 1.0.0

[Morten Niklas Gjerding]

Hi Brian.

So I seems to be able to run your script without problem. It seems that the error is in ase. What version of ase are you running? Can I get you to attach the text-output file as well (ammonia.txt)?

// Morten
________________________________
From: Stankus, Brian [brian_stankus at brown.edu]
Sent: Friday, June 17, 2016 2:55 PM
To: Morten Niklas Gjerding
Cc: gpaw-users at listserv.fysik.dtu.dk
Subject: Re: [gpaw-users] TypeError after upgrade to GPAW 1.0.0

Hi Morten -- Of course, sorry! I attach it here. Thanks again for your help!

On Fri, Jun 17, 2016 at 7:40 AM, Morten Niklas Gjerding <mogje at fysik.dtu.dk<mailto:mogje at fysik.dtu.dk>> wrote:
Dear Brian.

Thank you. Can I get you to send me the output file including the error message as well (apologize - should have asked for this in the first mail) . Seems like the script is running fine on my computer using GPAW 1.0.0, so maybe the problem is elsewhere.

// Morten
________________________________
From: Stankus, Brian [brian_stankus at brown.edu<mailto:brian_stankus at brown.edu>]
Sent: Thursday, June 16, 2016 6:26 PM
To: Morten Niklas Gjerding
Cc: gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>
Subject: Re: [gpaw-users] TypeError after upgrade to GPAW 1.0.0

Thank you! Yes, I attach the little test script I was using.

Best,
Brian

On Thu, Jun 16, 2016 at 11:41 AM, Morten Niklas Gjerding <mogje at fysik.dtu.dk<mailto:mogje at fysik.dtu.dk>> wrote:
Dear Brian.

Can you provide a small test script that I can run to see if I can reproduce the error?

KR. Morten
________________________________
From: gpaw-users-bounces at listserv.fysik.dtu.dk<mailto:gpaw-users-bounces at listserv.fysik.dtu.dk> [gpaw-users-bounces at listserv.fysik.dtu.dk<mailto:gpaw-users-bounces at listserv.fysik.dtu.dk>] on behalf of Stankus, Brian via gpaw-users [gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>]
Sent: Thursday, June 16, 2016 5:11 PM
To: gpaw-users at listserv.fysik.dtu.dk<mailto:gpaw-users at listserv.fysik.dtu.dk>
Subject: [gpaw-users] TypeError after upgrade to GPAW 1.0.0

Hi All,

I sent out a call for help a couple of weeks ago, but didn't receive any replies, so I figured I'd give it one more try!

Since my recent upgrade to Version 1.0.0, I've been encountering a fatal error that occurs even when using simple input files that ran successfully with the previous GPAW version. I quote an excerpt from one output below:

  File "/gpfs/data/pweber/share/goddpaw/ase/ase/calculators/neighborlist.py", line 81, in build
TypeError: ufunc 'rint' output (typecode 'd') could not be coerced to provided output parameter (typecode 'l') according to the casting rule ''same_kind''
  File "/gpfs/data/pweber/share/goddpaw/gpaw/gpaw/lcao/overlap.py", line 367, in set_positions
    self.atoms_close.set_positions(spos_ac)
TypeError: ufunc 'rint' output (typecode 'd') could not be coerced to provided output parameter (typecode 'l') according to the casting rule ''same_kind''
GPAW CLEANUP (node 11): <type 'exceptions.TypeError'> occurred.  Calling MPI_Abort!

Can anyone offer any advice?

Thanks for your help,
Brian

--
Brian Stankus
Department of Chemistry
Brown University
Providence, RI 02912
Phone: 401-863-3206




--
Brian Stankus
Department of Chemistry
Brown University
Providence, RI 02912
Phone: 401-863-3206




--
Brian Stankus
Department of Chemistry
Brown University
Providence, RI 02912
Phone: 401-863-3206

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