<div dir="ltr"><div>Dear CP2K users,</div><div><br></div><div> In the past several weeks, I frequently faced a problem when I use the CP2K -ASE interface. </div><div><br></div><div> The calculations frequently got stuck during the calculations. </div><div><br></div><div>1) Firstly I switched on the debug=True option in the ASE-CP2K calculator and I found that the calculation always gets stuck at a line with *END after sending the positions to the subroutine cp2k_shell.popt  (I printed the information to the standard error, so they are not buffered)</div><div><br></div><div>2) Then, I modified the cp2k_shell.F to print a lot of "labels". Then I found that the code may get stuck at the line of "READ (*,*,iostat=iostat) pos" like below. I can always get "begin to read pos" in the standard error, but I can not reach "LABEL-1".<br></div><div><br></div><div><div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">           </span><span style="color: #000;" class="styled-by-prettify">WRITE</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #660;" class="styled-by-prettify">,*)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">"begin to read pos"</span><span style="color: #000;" class="styled-by-prettify"><br>           CALL m_flush</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"><br>           READ </span><span style="color: #660;" class="styled-by-prettify">(*,*,</span><span style="color: #000;" class="styled-by-prettify">iostat</span><span style="color: #660;" class="styled-by-prettify">=</span><span style="color: #000;" class="styled-by-prettify">iostat</span><span style="color: #660;" class="styled-by-prettify">)</span><span style="color: #000;" class="styled-by-prettify"> pos<br>           WRITE</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #660;" class="styled-by-prettify">,*)</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #080;" class="styled-by-prettify">"LABEL-1"</span><span style="color: #000;" class="styled-by-prettify"><br>           CALL m_flush</span><span style="color: #660;" class="styled-by-prettify">(</span><span style="color: #066;" class="styled-by-prettify">0</span><span style="color: #660;" class="styled-by-prettify">)</span></div></code></div><br><br></div><div><br></div><div><br></div><div>I attached the modified cp2k_shell.F and the standard out/error generated by the slurm batch system with this post. You can see that the program get stuck at the second optimization step just after sending the positions.</div><div><br></div><div>I greatly appreciate your suggestions for fixing this confusing bugs.</div><div><br></div><div>Thanks in advance.</div><div><br></div><div>Geng<br></div><div><br></div><div><br></div></div>