I am using CP2K 2.6. Is that too old and not supported? <div class="gmail_quote">On May 10, 2016 12:40 PM, "Ole Schütt" <<a href="mailto:o...@schuett.name">o...@schuett.name</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> 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. <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> from ase.calculators.cp2k import CP2K </blockquote></blockquote></blockquote> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> from ase.structure import molecule </blockquote></blockquote></blockquote> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> CP2K.command="env OMP_NUM_THREADS=1 </blockquote></blockquote></blockquote> /usr/local/openmpi-1.8.4-gnu/bin/mpirun -n 24 cp2k_shell.popt" <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> calc = CP2K() </blockquote></blockquote></blockquote> 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 <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> calc = CP2K(debug=True) </blockquote></blockquote></blockquote> 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 <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> </blockquote></blockquote></blockquote> 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: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Indeed, replacing cp2k.popt with cp2k_shell.popt solved the </blockquote> 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 href="mailto:o....@schuett.name" target="_blank">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 href="mailto:o....@schuett.name" target="_blank">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 href="mailto:o....@schuett.name" target="_blank">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" rel="noreferrer" target="_blank">http://www.cp2k.org/tools:ase</a> [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 </blockquote> "/home/aaa/.local/lib/python3.3/site-packages/ase/calculators/cp2k.py", <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> 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 href="mailto:cp2k%2...@googlegroups.com" target="_blank">cp2k+...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">http://groups.google.com/group/cp2k</a> [2]. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a> [3]. </blockquote> -- 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 href="mailto:cp2k%2...@googlegroups.com" target="_blank">cp2k+...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">http://groups.google.com/group/cp2k</a> [2]. For more options, visit <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a> [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 href="mailto:cp2k%2...@googlegroups.com" target="_blank">cp2k+...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">http://groups.google.com/group/cp2k</a> [2]. 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Links: ------ [1] <a href="http://www.cp2k.org/tools:ase" rel="noreferrer" target="_blank">http://www.cp2k.org/tools:ase</a> [2] <a href="http://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">http://groups.google.com/group/cp2k</a> [3] <a href="https://groups.google.com/d/optout" rel="noreferrer" target="_blank">https://groups.google.com/d/optout</a> [4] <a href="https://groups.google.com/group/cp2k" rel="noreferrer" target="_blank">https://groups.google.com/group/cp2k</a> </blockquote> -- You received this message because you are subscribed to a topic in the Google Groups "cp2k" group. To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/t-88ZILx4lk/unsubscribe" rel="noreferrer" target="_blank">https://groups.google.com/d/topic/cp2k/t-88ZILx4lk/unsubscribe</a>. To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. 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