[CP2K:7730] Re: CP2K/ASE tests

Satish Kumar satis... at gmail.com
Tue May 10 16:48:01 UTC 2016
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I am using CP2K 2.6. Is that too old and not supported?
On May 10, 2016 12:40 PM, "Ole Schütt" <o... at schuett.name> wrote:

> Hi Satish,
>
> it seems like your using a fairly dated version of CP2K. I'm afraid you'll
> have to update your CP2K installation in order to use the ASE calculator.
>
> -Ole
>
> On 2016-05-10 18:33, Satish Kumar wrote:
>
>> Hi Ole
>>
>> I was experiencing a  similar problem but in line 183 of cp2k.py,
>> which is related to
>> "Error unknown command VERSION". Following is what I did:
>>
>> $python
>>
>> Python 2.6.6 (r266:84292, May 22 2015, 08:34:51)
>>
>> [GCC 4.4.7 20120313 (Red Hat 4.4.7-15)] on linux2
>>
>> Type "help", "copyright", "credits" or "license" for more information.
>>
>> from ase.calculators.cp2k import CP2K
>>>>>
>>>>
>> from ase.structure import molecule
>>>>>
>>>>
>> CP2K.command="env OMP_NUM_THREADS=1
>>>>>
>>>> /usr/local/openmpi-1.8.4-gnu/bin/mpirun -n 24 cp2k_shell.popt"
>>
>> calc = CP2K()
>>>>>
>>>>
>> Traceback (most recent call last):
>>
>>   File "<stdin>", line 1, in <module>
>>
>>   File "/usr/lib/python2.6/site-packages/ase/calculators/cp2k.py",
>> line 183, in __init__
>>
>>     assert self._recv() == '* READY'
>>
>> AssertionError
>>
>> #Now with debug=True
>>
>> calc = CP2K(debug=True)
>>>>>
>>>>
>> env OMP_NUM_THREADS=1 /usr/local/openmpi-1.8.4-gnu/bin/mpirun -n 24
>> cp2k_shell.popt
>>
>> Received: * READY
>>
>> Sending: VERSION
>>
>> Received: * ERROR unknown command VERSION
>>
>> Received: * ERROR, type HELP for help
>>
>> Traceback (most recent call last):
>>
>>   File "<stdin>", line 1, in <module>
>>
>>   File "/usr/lib/python2.6/site-packages/ase/calculators/cp2k.py",
>> line 183, in __init__
>>
>>     assert self._recv() == '* READY'
>>
>> AssertionError
>>
>>
>>>>>
>> When I am manually working with cp2k_shell.popt, I do see the 'READY
>> *' status
>> and the cp2k_shell.popt seem to be fine. I also tried with Python
>> 2.7.3 but the
>> Assertion Error persists.
>>
>> Thank you for your time.
>>
>> On Wednesday, July 1, 2015 at 12:09:35 PM UTC-4, Ole Schütt wrote:
>>
>> Indeed, replacing cp2k.popt with cp2k_shell.popt solved the
>>>>
>>> problem. Many thanks!
>>>
>>> I'm glad to read that.
>>> I just committed a patch to the ASE svn repository. Now it should
>>> also work with Python 3.
>>>
>>> Since you are apparently one of the first users of this new ASE-CP2K
>>> interface, I'm very curious about your experiences.
>>> So, please let me know if you encounter any more problems.
>>>
>>> -Ole
>>>
>>> Am Mittwoch, 1. Juli 2015 14:27:23 UTC+2 schrieb S Ling:
>>>
>>> Hi Ole,
>>>
>>> Indeed, replacing cp2k.popt with cp2k_shell.popt solved the
>>> problem. Many thanks!
>>>
>>> SL
>>>
>>> On 1 July 2015 at 12:02, Ole Schütt <o.... at schuett.name> wrote:
>>>
>>> Hi SLing,
>>>
>>> it looks like you set
>>>
>>>   ASE_CP2K_COMMAND=aprun -n 24 -N 24 cp2k.popt
>>>
>>> while you should set it to the cp2k_shell instead:
>>>
>>>   ASE_CP2K_COMMAND=aprun -n 24 -N 24 cp2k_shell.popt
>>>
>>> I realize that this is not obvious. I'll see if I can print a more
>>> meaning full error message for this in the future.
>>>
>>> -Ole
>>>
>>> Am Mittwoch, 1. Juli 2015 12:01:22 UTC+2 schrieb S Ling:
>>>
>>> Hi Ole,
>>>
>>> Please see below error message if I ran the script with debugging.
>>>
>>> SL
>>>
>>> ===============
>>> aaa at mom3:/work/aaa/ase/ase/test/cp2k> python cp2k_H2_PBE.py
>>> aprun -n 24 -N 24 cp2k.popt
>>> Received:
>>> Traceback (most recent call last):
>>>   File "cp2k_H2_PBE.py", line 33, in <module>
>>>     main()
>>>   File "cp2k_H2_PBE.py", line 23, in main
>>>     calc = CP2K(debug=True, xc='PBE', label='test_H2_PBE')
>>>   File "/work/aaa/ase/ase/calculators/cp2k.py", line 160, in
>>> __init__
>>>     assert self._recv() == '* READY'
>>> AssertionError
>>> Sending: EXIT
>>>
>>> On 1 July 2015 at 10:32, Ole Schütt <o.... at schuett.name> wrote:
>>>
>>> Hi SLing,
>>>
>>> that appears to be a slightly different error message now. Could you
>>> run the script again with debugging:
>>>
>>>    calc = CP2K(debug=True, ...)
>>>
>>> ... and send me the output? It should show the communication between
>>> ASE and the cp2k_shell.
>>>
>>> -Ole
>>>
>>> Am Mittwoch, 1. Juli 2015 11:17:14 UTC+2 schrieb S Ling:
>>>
>>> Hi Ole,
>>>
>>> I have just tried to install ASE using Python 2.7.6, and I still
>>> got a similar error message.
>>>
>>> SL
>>>
>>> ===============
>>> aaa at mom3:/work/aaa/ase/ase/test/cp2k> python cp2k_H2_PBE.py
>>> Traceback (most recent call last):
>>>   File "cp2k_H2_PBE.py", line 33, in <module>
>>>     main()
>>>   File "cp2k_H2_PBE.py", line 23, in main
>>>     calc = CP2K(xc='PBE', label='test_H2_PBE')
>>>   File "/work/aaa/ase/ase/calculators/cp2k.py", line 160, in
>>> __init__
>>>     assert self._recv() == '* READY'
>>> AssertionError
>>>
>>> On 1 July 2015 at 06:20, Ole Schütt <o.... at schuett.name> wrote:
>>>
>>> Hi SLing,
>>>
>>> it seems like you are using Python 3 and have run into a common
>>> incompatibility issue. I'll look into it.
>>> Thanks for reporting this.
>>>
>>> -Ole
>>>
>>> Am Mittwoch, 1. Juli 2015 00:29:30 UTC+2 schrieb S Ling:
>>> Hi
>>>
>>> I was trying several of the CP2K/ASE tests listed on the following
>>> website,
>>>
>>> http://www.cp2k.org/tools:ase [1]
>>>
>>> and I got the following error message. I am not very familiar with
>>> ASE. Can you tell me what does the error message mean? Two relevant
>>> environment variables ASE_CP2K_COMMAND and CP2K_DATA_DIR have been
>>> set, and I don't think the error is related to that.
>>>
>>> Many thanks!
>>>
>>> SL
>>>
>>> [aaa at www cp2k]$ python cp2k_O2.py
>>> Traceback (most recent call last):
>>>   File "cp2k_O2.py", line 35, in <module>
>>>     main()
>>>   File "cp2k_O2.py", line 25, in main
>>>     basis_set="SZV-MOLOPT-SR-GTH")
>>>   File
>>>
>>> "/home/aaa/.local/lib/python3.3/site-packages/ase/calculators/cp2k.py",
>>
>>> line 160, in __init__
>>>     assert self._recv() == '* READY'
>>> AssertionError
>>> Exception TypeError: "'str' does not support the buffer interface"
>>> in <bound method CP2K.__del__ of <ase.calculators.cp2k.CP2K object
>>> at 0x2ae385f1b250>> ignored
>>>
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>>
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>>
>> Links:
>> ------
>> [1] http://www.cp2k.org/tools:ase
>> [2] http://groups.google.com/group/cp2k
>> [3] https://groups.google.com/d/optout
>> [4] https://groups.google.com/group/cp2k
>>
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