[CP2K:6729] Re: CP2K/ASE tests

S Ling lingsa... at gmail.com
Wed Jul 1 12:01:20 CEST 2015


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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