<div dir="ltr">Hi Ole<div><br></div><div>I was experiencing a similar problem but in line 183 of cp2k.py, which is related to</div><div>"Error unknown command VERSION". Following is what I did:</div><div><br></div><div><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">$python</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">Python 2.6.6 (r266:84292, May 22 2015, 08:34:51) </p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">[GCC 4.4.7 20120313 (Red Hat 4.4.7-15)] on linux2</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">Type "help", "copyright", "credits" or "license" for more information.</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;"><span style="font-size: 10pt;">>>> from ase.calculators.cp2k import CP2K</span></p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">>>> from ase.structure import molecule</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">>>> CP2K.command="env OMP_NUM_THREADS=1 /usr/local/openmpi-1.8.4-gnu/bin/mpirun -n 24 cp2k_shell.popt"</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">>>> calc = CP2K()</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">Traceback (most recent call last):</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;"> File "<stdin>", line 1, in <module></p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;"> File "/usr/lib/python2.6/site-packages/ase/calculators/cp2k.py", line 183, in __init__</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;"> assert self._recv() == '* READY'</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">AssertionError</p><p class="p1" style="color: rgb(0, 0, 0); font-family: Tahoma; font-size: 13.3333px;">#Now with debug=True</p></div><div> <p class="p1">>>> calc = CP2K(debug=True)</p> <p class="p1">env OMP_NUM_THREADS=1 /usr/local/openmpi-1.8.4-gnu/bin/mpirun -n 24 cp2k_shell.popt</p> <p class="p1">Received: * READY</p> <p class="p1">Sending: VERSION</p> <p class="p1">Received: * ERROR unknown command VERSION</p> <p class="p1">Received: * ERROR, type HELP for help</p> <p class="p1">Traceback (most recent call last):</p> <p class="p1"> File "<stdin>", line 1, in <module></p> <p class="p1"> File "/usr/lib/python2.6/site-packages/ase/calculators/cp2k.py", line 183, in __init__</p> <p class="p1"> assert self._recv() == '* READY'</p> <p class="p1">AssertionError</p> <p class="p1">>>></p></div><div><br></div><div><span style="color: rgb(0, 0, 0); font-family: Tahoma;">When I am manually working with cp2k_shell.</span>popt<span style="color: rgb(0, 0, 0); font-family: Tahoma;">, I do see the 'READY *' status </span></div><div><span style="color: rgb(0, 0, 0); font-family: Tahoma;">and the cp2k_shell.</span>popt<span style="color: rgb(0, 0, 0); font-family: Tahoma;"> seem to be fine. I also tried with Python 2.7.3 but the </span></div><div><span style="color: rgb(0, 0, 0); font-family: Tahoma;">Assertion Error persists. </span></div><div><font color="#000000" face="Tahoma"><br></font></div><div><font color="#000000" face="Tahoma">Thank you for your time.<br></font><br>On Wednesday, July 1, 2015 at 12:09:35 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;"><div dir="ltr">> Indeed, replacing cp2k.popt with cp2k_shell.popt solved the problem. Many thanks!<br><br>I'm glad to read that.<br>I just committed a patch to the ASE svn repository. Now it should also work with Python 3.<br><br>Since you are apparently one of the first users of this new ASE-CP2K interface, I'm very curious about your experiences.<br>So, please let me know if you encounter any more problems.<br><br>-Ole<br><br>Am Mittwoch, 1. Juli 2015 14:27:23 UTC+2 schrieb S Ling:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi Ole,</div><div><br></div><div>Indeed, replacing cp2k.popt with cp2k_shell.popt solved the problem. Many thanks!</div><div><br></div><div>SL</div></div><div><br><div class="gmail_quote">On 1 July 2015 at 12:02, Ole Schütt <span dir="ltr"><<a rel="nofollow">o....@schuett.name</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi SLing,<span><br><br>it looks like you set </span><br><span><br> ASE_CP2K_COMMAND</span>=aprun -n 24 -N 24 cp2k.popt<br><br>while you should set it to the cp2k_shell instead:<br><br><span> ASE_CP2K_COMMAND</span>=aprun -n 24 -N 24 cp2k_shell.popt<br><br>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.<br><br>-Ole<span><br><br>Am Mittwoch, 1. Juli 2015 12:01:22 UTC+2 schrieb S Ling:</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr"><div>Hi Ole,</div><div><br></div><span><div>Please see below error message if I ran the script with debugging.</div><div><br></div><div>SL</div><div><br></div><div>===============</div><div>aaa@mom3:/work/aaa/ase/ase/<wbr>test/cp2k> python cp2k_H2_PBE.py</div><div>aprun -n 24 -N 24 cp2k.popt<br>Received: <br>Traceback (most recent call last):<br> File "cp2k_H2_PBE.py", line 33, in <module><br> main()<br> File "cp2k_H2_PBE.py", line 23, in main<br> calc = CP2K(debug=True, xc='PBE', label='test_H2_PBE')<br> File "/work/aaa/ase/ase/<wbr>calculators/cp2k.py", line 160, in __init__<br> assert self._recv() == '* READY'<br>AssertionError<br>Sending: EXIT</div><div><br></div></span></div><div><div><div><br><div class="gmail_quote">On 1 July 2015 at 10:32, Ole Schütt <span dir="ltr"><<a rel="nofollow">o....@schuett.name</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr">Hi SLing,<span><br><br>that appears to be a slightly different error message now. Could you run the script again with debugging:</span><span><br><br></span> calc = CP2K(debug=True, ...)<br><br><span>... and send me the output? It should show the communication between ASE and the cp2k_shell.<br><br>-Ole<br><br></span><span>Am Mittwoch, 1. Juli 2015 11:17:14 UTC+2 schrieb S Ling:</span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><span><div dir="ltr"><div>Hi Ole,</div><div><br></div><div>I have just tried to install ASE using Python 2.7.6, and I still got a similar error message.</div><div><br></div><div>SL</div><div><br></div><div>===============</div><div>aaa@mom3:/work/aaa/ase/ase/<wbr>test/cp2k> python cp2k_H2_PBE.py<br>Traceback (most recent call last):<br> File "cp2k_H2_PBE.py", line 33, in <module><br> main()<br> File "cp2k_H2_PBE.py", line 23, in main<br> calc = CP2K(xc='PBE', label='test_H2_PBE')<br> File "/work/aaa/ase/ase/<wbr>calculators/cp2k.py", line 160, in __init__<br> assert self._recv() == '* READY'<br>AssertionError</div><div><br></div><div><br></div></div></span><div><br><div class="gmail_quote"><span>On 1 July 2015 at 06:20, Ole Schütt <span dir="ltr"><<a rel="nofollow">o....@schuett.name</a>></span> wrote:<br></span><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><span><div dir="ltr">Hi SLing,<span><br><br>it seems like you are using Python 3 and have run into a common incompatibility issue. I'll look into it.<br>Thanks for reporting this.<span><font color="#888888"><br><br>-Ole<br><br><br></font></span></span><div><div>Am Mittwoch, 1. Juli 2015 00:29:30 UTC+2 schrieb S Ling:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;padding-left:1ex;border-left-color:rgb(204,204,204);border-left-width:1px;border-left-style:solid"><div dir="ltr">Hi<div><br></div><div>I was trying several of the CP2K/ASE tests listed on the following website,</div><div><br></div><div><a href="http://www.cp2k.org/tools:ase" rel="nofollow" target="_blank" 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></div><div><br></div><div>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.</div><div><br></div><div>Many thanks!</div><div><br></div><div>SL</div><div><br></div><div><div>[aaa@www cp2k]$ python cp2k_O2.py </div><div>Traceback (most recent call last):</div><div> File "cp2k_O2.py", line 35, in <module></div><div> main()</div><div> File "cp2k_O2.py", line 25, in main</div><div> basis_set="SZV-MOLOPT-SR-GTH")</div><div> File "/home/aaa/.local/lib/python3.<wbr>3/site-packages/ase/<wbr>calculators/cp2k.py", line 160, in __init__</div><div> assert self._recv() == '* READY'</div><div>AssertionError</div><div>Exception TypeError: "'str' does not support the buffer interface" in <bound method CP2K.__del__ of <ase.calculators.cp2k.CP2K object at 0x2ae385f1b250>> ignored</div></div><div><br></div></div></blockquote></div></div></div></span><div><div><span> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br></span> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<span><br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" target="_blank" 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/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" 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/<wbr>optout</a>.<br> </span></div></div></blockquote></div><br></div> </blockquote></div><div><div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" target="_blank" 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/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" 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/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div> </div></div></blockquote></div><div><div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>.<br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>.<br> Visit this group at <a href="http://groups.google.com/group/cp2k" rel="nofollow" target="_blank" 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/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank" 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/<wbr>optout</a>.<br> </div></div></blockquote></div><br></div> </blockquote></div></blockquote></div></div>