<div dir="ltr">Alright. Thank you :) On Tuesday, May 10, 2016 at 1:01:14 PM UTC-4, Ole Schütt wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">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" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="Q3SQbKpEBAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">o....@schuett.name</a>> 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 <<a>o....@schuett.name</a>> 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@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 <<a>o....@schuett.name</a>> 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@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 <<a>o....@schuett.name</a>> 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, >> >> <a href="http://www.cp2k.org/tools:ase" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.cp2k.org%2Ftools%3Aase\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHX5b-fk92q5vjZaw1EVVDu7zAfuA';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.cp2k.org%2Ftools%3Aase\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHX5b-fk92q5vjZaw1EVVDu7zAfuA';return true;">http://www.cp2k.org/tools:ase</a> [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@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 >> >> -- >> You received this message because you are subscribed to the Google >> Groups "cp2k" group. >> To unsubscribe from this group and stop receiving emails from it, >> send an email to <a>cp2k+...@googlegroups.com</a>. >> To post to this group, send email to <a>cp...@googlegroups.com</a>. >> Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a> [2] [2]. >> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a> [3] [3]. > > -- > You received this message because you are subscribed to the Google > Groups "cp2k" group. > To unsubscribe from this group and stop receiving emails from it, > send an email to <a>cp2k+...@googlegroups.com</a>. > To post to this group, send email to <a>cp...@googlegroups.com</a>. > Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank" 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onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.cp2k.org%2Ftools%3Aase\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHX5b-fk92q5vjZaw1EVVDu7zAfuA';return true;">http://www.cp2k.org/tools:ase</a> [1] > [2] <a href="http://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='http://groups.google.com/group/cp2k';return true;" onclick="this.href='http://groups.google.com/group/cp2k';return true;">http://groups.google.com/group/cp2k</a> [2] > [3] <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a> [3] > [4] <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return 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