<div>Dear Lucas,</div><div><br></div><div>cp2k was computes the four-center integrals during (or prior) to the first SCF cycle.
I assume the job ran out of time during this task For a system with more than 1000 atoms this takes a lot of time. With only 220 CPUs this could take several hours in fact.</div><div><br></div><div>To speed up the calculation you should use SCREEN_ON_INITIAL_P T and restart using a well converged PBE wfn. Other than that, there is little you can do other than assign the job more time and/or CPUs. (Of course, reducing CUTOFF_RADIUS 8.62 would help too but could negatively affect the result).</div><div><br></div><div>Cheers,</div><div>Fabian<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, 22 November 2020 at 01:21:05 UTC+1 Lucas Lodeiro wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr">Hi all, <div>I need to perform a hybrid calculation with CP2K7.1, over a big system (+1000 atoms). I study the manual, the tutorials and some videos of CP2K developers to improve my input. But the program exits the calculation when the HF part is running... I see the memory usage on the fly, and there is no peak which explains the fail (I used 4000Mb with 220 processors).</div><div>The output does not show some explanation... Thinking in the memory, I try with a largemem node at our cluster, using 15000Mb with 220 processors, but the program exists at the same point without message, just killing the process. </div><div>The output shows a warning:</div><div><br></div><div> *** WARNING in hfx_energy_potential.F:591 :: The Kohn Sham matrix is not ***<br> *** 100% occupied. This may result in incorrect Hartree-Fock results. Try ***<br> *** to decrease EPS_PGF_ORB and EPS_FILTER_MATRIX in the QS section. For ***<br> *** more information see FAQ: <a href="https://www.cp2k.org/faq:hfx_eps_warning" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://www.cp2k.org/faq:hfx_eps_warning&source=gmail&ust=1606146258904000&usg=AFQjCNFVa4Chuv6Ty6kMGlx9fd2vjHKLRg">https://www.cp2k.org/faq:hfx_eps_warning</a> ***<br></div><div><br></div><div>but I read this is not a very complicated issue, and the calculation has to continue and not crash</div><div>Also I decrease the EPS__PGF_ORB, but the warning and the problem persist. </div><div><br></div><div>I do not know if the problem could be located in other parts of my input... for example I use the PBE0-T_C-LR (I use PBC for XY), and ADMM. In the ADMM options, I use ADMM_PURIFICATION_METHOD = NONE, due to I read that ADMM1 is the only one useful for smearing calculations. </div><div><br></div><div>I run this system with PBE (for the first guess of PBE0), and there is no problem in that case.</div><div>Moreover, I try with other CP2K versions (7.0, 6.1 and 5.1) compiled into the cluster with (libint_max_am=6), and the calculation crash, but show this problem:</div><div><br></div><div> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] *<br> * \___/ CP2K and libint were compiled with different LIBINT_MAX_AM. *<br> * | *<br> * O/| *<br> * /| | *<br> * / \ hfx_libint_wrapper.F:134 *<br> *******************************************************************************<br><br><br> ===== Routine Calling Stack ===== <br><br> 2 hfx_create<br> 1 CP2K<br></div><div><br></div><div>It seems like this problem is not present in the 7.1 version, as the program does not show it, and the compilation information does not show LIBINT_MAX_AM value...</div><div><br></div><div>If somebody could give me some advice, I will appreciate it. :)</div><div>I attach the input file, and the output file for 7.1 version.</div><div><br></div><div>Regards - Lucas Lodeiro</div><div><br></div></div>
</blockquote></div>