[CP2K:7730] Re: CP2K/ASE tests

Satish Kumar satis... at gmail.com
Tue May 10 17:04:24 UTC 2016
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Alright. Thank you :)

On Tuesday, May 10, 2016 at 1:01:14 PM UTC-4, Ole Schütt wrote:
>
> 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 <javascript:>> 
> 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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> >> Visit this group at http://groups.google.com/group/cp2k [2] [2]. 
> >> For more options, visit https://groups.google.com/d/optout [3] [3]. 
> > 
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> > 
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> >   Visit this group at https://groups.google.com/group/cp2k [4] [4]. 
> >   For more options, visit https://groups.google.com/d/optout [3] [3]. 
> > 
> >  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] 
> >  [4] https://groups.google.com/group/cp2k [4] 
> > 
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> > 
> >  -- 
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> >  For more options, visit https://groups.google.com/d/optout [3]. 
> > 
> > 
> > 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 
> > [5] https://groups.google.com/d/topic/cp2k/t-88ZILx4lk/unsubscribe 
>
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