[CP2K:6734] Re: CP2K/ASE tests

S Ling lingsa... at gmail.com
Wed Jul 1 14:27:20 CEST 2015


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
>>>>>>
>>>>>> 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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