<div dir="ltr"><div>OK, let's take it from the beginning --  after logging in to your remote machine<br></div><div>(which needs to have ASE and CP2K installed), please try the example</div><div>shown on <a href="https://www.cp2k.org/tools:ase">https://www.cp2k.org/tools:ase</a>, substituting the <code><span lang="plaintext">/path/to/cp2k_shell.popt</span></code></div><div><code><span lang="plaintext"></span></code>with the actual path to that executable on your machine:<br></div><div><br></div><div></div><div></div><div><code><span lang="plaintext">export ASE_CP2K_COMMAND="mpirun -np 2 /path/to/cp2k_shell.popt"</span></code></div><div><code><span lang="plaintext"></span></code></div><code>python</code><br><div><pre class="code bash"><span class="sy0">>>></span> from ase.calculators.cp2k import CP2K
<span class="sy0">>>></span> from ase.build import molecule
<span class="sy0">>>></span> calc = CP2K<span class="br0">(</span><span class="br0">)</span>
<span class="sy0">>>></span> atoms = molecule<span class="br0">(</span><span class="st_h">'H2O'</span>, <span class="re2">calculator</span>=calc<span class="br0">)</span>
<span class="sy0">>>></span> atoms.center<span class="br0">(</span><span class="re2">vacuum</span>=<span class="nu0">2.0</span><span class="br0">)</span>
<span class="sy0">>>></span> print<span class="br0">(</span>atoms.get_potential_energy<span class="br0">(</span><span class="br0">)</span><span class="br0">)<br></span></pre></div><br><div>If this raises an AssertionError like the one you got earlier, then try to exclude that openib component in OpenMPI:<br></div><div><br></div><div><div><code><span lang="plaintext">export ASE_CP2K_COMMAND="mpirun -np 2 -mca btl ^openib /path/to/cp2k_shell.popt"</span></code></div><div><br>and try the python commands again.<br></div></div></div>