[gpaw-users] TypeError after upgrade to GPAW 1.0.0

[Stankus, Brian]

Hi Morten,

I attach the .txt file -- I'm running ASE 3.5.1. Do you think it's a
compatibility issue between ASE and GPAW?

Thanks again!
-Brian

On Mon, Jun 20, 2016 at 4:33 AM, Morten Niklas Gjerding <mogje at fysik.dtu.dk>
wrote:

> 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> 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]
>> *Sent:* Thursday, June 16, 2016 6:26 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
>>
>> 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> 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 [
>>> gpaw-users-bounces at listserv.fysik.dtu.dk] on behalf of Stankus, Brian
>>> via gpaw-users [gpaw-users at listserv.fysik.dtu.dk]
>>> *Sent:* Thursday, June 16, 2016 5:11 PM
>>> *To:* 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
>
>


-- 
Brian Stankus
Department of Chemistry
Brown University
Providence, RI 02912
Phone: 401-863-3206
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User: bstankus at node832
Date: Wed Apr 13 10:00:03 2016
Arch: x86_64
Pid:  22315
Dir:  /gpfs/data/pweber/share/goddpaw/gpaw/gpaw
ase:   /gpfs/data/pweber/share/goddpaw/ase/ase  version:  3.5.1.2175
numpy: /gpfs/runtime/opt/python/2.7.3/lib/python2.7/site-packages/numpy
units: Angstrom and eV

Memory estimate
---------------
Process memory now: 91.99 MiB
Calculator  531.04 MiB
    Density  118.69 MiB
        Arrays  57.29 MiB
        Localized functions  0.18 MiB
        Mixer  12.93 MiB
        Interpolator  48.29 MiB
    Hamiltonian  211.23 MiB
        Arrays  37.48 MiB
        Restrictor  31.35 MiB
        XC  0.00 MiB
        Poisson  142.40 MiB
        vbar  0.01 MiB
    Wavefunctions  201.11 MiB
        Arrays psit_nG  62.49 MiB
        Eigensolver  73.27 MiB
        Projectors  0.01 MiB
        Overlap op  62.50 MiB
        Kinetic operator  2.84 MiB