[CP2K:6729] Re: CP2K/ASE tests

Ole Schütt o... at schuett.name
Wed Jul 1 13:02:27 CEST 2015


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 <javascript:>> 
> 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
>>>>>
>>>>> 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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