<div dir="ltr">Hi Frank, thanks for the tip, I will try it.<div><br></div><div>Regards - Lucas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El dom, 9 oct 2022 a las 11:16, <a href="mailto:mdsimula...@gmail.com">mdsimula...@gmail.com</a> (<<a href="mailto:mdsimulationgroup@gmail.com">mdsimulationgroup@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi,<div><br></div><div>I was able to get a full calculation to run by only using a single node. If I tried to use multiple nodes, CP2K would hang and not complete the calculation.</div><div><br></div><div>- Frank<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, October 8, 2022 at 12:56:18 PM UTC-4 <a href="mailto:mdsimula...@gmail.com" target="_blank">mdsimula...@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">Hi,<div><br></div><div>I'm having the same issue and wondering if this was solved? </div><div><br></div><div>Thanks,</div><div>Frank<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, August 6, 2022 at 6:15:41 PM UTC-4 Lucas Lodeiro 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">Hello all,<div><br></div><div>I am trying to compute the BSSE correction for a molecule adsorption on a metal surface. I try to use the BSSE Run_type, but I faced some unexplainable problems.</div><div>When I launch the BSSE calculation with the fragment list defined, the first two calculations which correspond to the each fragment calculation (E_a(A) and E_b(B)) run successfully, but when the first fragment calculation with the whole basis set (E_a(AB) starts, the calculation gets stucked and does not print nothing regardless of the time the calculation is left running. I attach the files (RUN_TYPE-BSSE folder).</div><div>But when I launch each calculation by hand, there is no problem with it and it finishes successfully (RUN_TYPE-ENERGY folder).</div><div>Also I try with the one regtest example a water dimer, and the problem is the same.</div><div><br></div><div>Am I doing something bad? I can run each calculation by hand, but the one shot BSSE calculation would help me a lot.</div><div><br></div><div>I am using CP2K7.1, but I try with 7.0, 61 and 5.1 and the problem persists... unfortunately there is no possibility in the short time to upgrade to newer CP2K version.</div><div><br></div><div>Regards - Lucas Lodeiro </div></div>
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