<div dir="ltr">The error is this:<div><br></div><div>Traceback (most recent call last):<br> File "run.py", line 6, in <module><br> calc = CP2K()<br> File "/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py", line 180, in __init__<br> self._shell = Cp2kShell(self.command, self._debug)<br> File "/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py", line 454, in __init__<br> assert 'cp2k_shell' in command<br>AssertionError<br>/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py:486: RuntimeWarning: CP2K-shell not ready, sending SIGTERM.<br> warn("CP2K-shell not ready, sending SIGTERM.", RuntimeWarning)<br>Exception ignored in: <function Cp2kShell.__del__ at 0x7f885d5145f0><br>Traceback (most recent call last):<br> File "/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py", line 487, in __del__<br> self._child.terminate()<br>AttributeError: 'NoneType' object has no attribute 'terminate'<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 26, 2020 at 2:06 PM Hasan Al-Mahayni <<a href="mailto:hasanal...@gmail.com">hasanal...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Hi again,<div><br></div><div>So the path seems to be this </div><div><br></div><div>/cvmfs/<a href="http://soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua" target="_blank">soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua</a>:<br></div><div><br></div><div>So i did this command, then i ran the python commands</div><div><br></div><div>export ASE_CP2K_COMMAND="mpirun -np 2 /cvmfs/<a href="http://soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua" target="_blank">soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua</a>"<br></div><div><br></div><div>And it gave me the same error, so i did this:</div><div><br></div><div>export ASE_CP2K_COMMAND="mpirun -np 2 -mca btl ^openib /cvmfs/<a href="http://soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua" target="_blank">soft.computecanada.ca/easybuild/modules/2017/avx512/MPI/intel2018.3/openmpi3.1/cp2k/4.1.lua</a>"<br></div><div><br></div><div>And then the python commands, gives me the same error "Assertion error"...</div><div><br></div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 26, 2020 at 5:16 AM Maxime Van den Bossche <<a href="mailto:maxime.cp....@gmail.com" target="_blank">maxime.cp....@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>@Hasan: you need to replace "/path/to/cp2k_shell.popt" with the actual path</div><div>to the cp2k_shell.popt executable on your (remote) machine. That path depends</div><div>on how CP2K was installed. If you compiled CP2K yourself, just look in the "exe"</div>directory of your main CP2K folder, as described here: <a href="https://www.cp2k.org/howto:compile" target="_blank">https://www.cp2k.org/howto:compile</a><br><div>If you didn't compile CP2K yourself, ask your system administrator.<br></div><div><br></div><div>@Yuvam: ASE just provides a Python framework/interface; if you want GPU<br>acceleration in CP2K you first need to compile with CUDA support:<br></div><div><a href="https://www.cp2k.org/howto:compile_with_cuda" target="_blank">https://www.cp2k.org/howto:compile_with_cuda</a></div><div>For GPU/CUDA-specific questions, however, better start a separate thread.<br></div></div>
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