[CP2K:7730] Re: CP2K/ASE tests

Ole Schütt o... at schuett.name
Tue May 10 17:01:11 UTC 2016
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Yes, CP2K 2.6 is too old. You'll need CP2K version 3.0 or svn trunk.
Ideally, you also upgrade to the latest ASE release 3.11.0, because 
there has been recent a bugfix in the Calculator.

-Ole

On 2016-05-10 18:48, Satish Kumar wrote:
> 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] [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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>  Links:
>  ------
>  [1] http://www.cp2k.org/tools:ase [1]
>  [2] http://groups.google.com/group/cp2k [2]
>  [3] https://groups.google.com/d/optout [3]
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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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