Il giorno giovedì 13 febbraio 2025 alle 11:52:21 UTC+1 Frederick Stein ha scritto:<br /><div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div>That sounds pretty odd. It is also interesting that you can run a few MD steps. For debugging:-</div><div>- If you have compiled CP2K yourself,</div></blockquote><div>yes </div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div> can you compile a pdbg? </div></blockquote><div>yes </div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div>Or do you have pdbg available? </div></blockquote><div>yes </div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div>Can you run your input file with this executable?</div></blockquote><div>yes </div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div>- If that is not available or the result not promissing enough: Can you add the TRACE and TRACE_MASTER keywords to your GLOBAL section and provide the last ca. 100 lines of the output (the actual output file will be pretty large). This would help to narrow down the error.</div></blockquote><div><br /></div><div>I've run the pdbg executable also adding TRACE and TRACE_MASTER and I got this output where it crushes</div><div><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">000000:000128<< 11 3 cp_fm_finish_copy_general 0.001 Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128>> 11 3 cp_cfm_scale_and_add_fm start Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128<< 11 3 cp_cfm_scale_and_add_fm 0.000 Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128>> 11 4 cp_fm_finish_copy_general start Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128>> 12 290 mp_waitall_1 start Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128<< 12 290 mp_waitall_1 0.000 Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128<< 11 4 cp_fm_finish_copy_general 0.001 Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128>> 11 4 cp_cfm_scale_and_add_fm start Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128<< 11 4 cp_cfm_scale_and_add_fm 0.000 Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128>> 11 1 cp_cfm_geeig start Hostmem: 871 MB GPUmem: 0 MB</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 000000:000128>> 12 1 cp_cfm_cholesky_decompose start Hostmem: 871 MB GPUmem: 0 MB</span></p> <br /></div><div> </div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><br /><div><div dir="auto">Giuseppe Zollo schrieb am Donnerstag, 13. Februar 2025 um 11:47:43 UTC+1:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">Hello Frederick.<div>thanks for you reply.</div><div>I've just done what you suggest but I've got exactly the same issue.</div><div>And what is really strange is that no error or output from the scheduler si produced. </div><div>This typically happens when you have memory problems but here I'm using 460 GB, that I think is more than enough <br /><br /></div><div><div dir="auto">Il giorno giovedì 13 febbraio 2025 alle 11:28:01 UTC+1 Frederick Stein ha scritto:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><div>Dear Giuseppe,</div><div>Have you already tried to run a series of test calculations with a smaller k-point grid, especially 1x1x1 with complex wave functions? CP2K prints some memory info at each MD step (Estimated peak process memory) and at the very end of a successful run. Do you have more output files such as from your batch system pointing to OOM-events?</div><div>Best,</div><div>Frederick</div><br /><div><div dir="auto">Giuseppe Zollo schrieb am Donnerstag, 13. Februar 2025 um 11:16:41 UTC+1:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;"><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">Hello,</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">thank you so much for your time.</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">Unfortunately setting the wavefunctions to REAL was the only way to make the simulation proceed. Indeed if a do not include this flag (so as to assume complex wavefunctions) the simulation hangs, as reported here, at the initials of the first SCF loop and the run crashes.</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">I'm using quite a lot memory so I assume that should not be a memory problem, should it be?</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><br /></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">*******************************************************************************</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Iteration Convergence Energy [au]</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> *******************************************************************************</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 1 0.240530 -6.658276883875</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 2 0.153299 -6.681113186074</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 3 0.339530E-02 -6.698173661406</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 4 0.134821E-03 -6.698181647940</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 5 0.672005E-06 -6.698181660696</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Energy components [Hartree] Total Energy :: -6.698181660696</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Band Energy :: -1.311151959578</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Kinetic Energy :: 3.482441966707</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Potential Energy :: -10.180623627403</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Virial (-V/T) :: 2.923415156586</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Core Energy :: -8.233425335600</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> XC Energy :: -2.899318720305</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Coulomb Energy :: 4.434562395209</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Total Pseudopotential Energy :: -11.749206534330</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Local Pseudopotential Energy :: -12.352996294377</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Nonlocal Pseudopotential Energy :: 0.603789760047</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Confinement :: 0.333392320232</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Orbital energies State L Occupation Energy[a.u.] Energy[eV]</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 1 0 2.000 -0.483136 -13.146798</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 1 1 2.000 -0.172440 -4.692332</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Total Electron Density at R=0: 4.671964</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Re-scaling the density matrix to get the right number of electrons</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> # Electrons Trace(P) Scaling factor</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 252 252.000 1.000</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> SCF WAVEFUNCTION OPTIMIZATION</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Step Update method Time Convergence Total energy Change</span></p> <p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> ------------------------------------------------------------------------------</span></p> <br /><br /><div><div dir="auto">Il giorno giovedì 13 febbraio 2025 alle 10:44:01 UTC+1 Jürg Hutter ha scritto:<br /></div><blockquote style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-style: solid; border-left-color: rgb(204, 204, 204); padding-left: 1ex;">Hi <br />I don't have time to look closer into your problem but a quick inspection of the input file shows a major problem in your definition for the k-points. <br />The Wavefunction REAL option should not be used in you case, as the correct <br />WFN for a MP Grid of 1 1 8 will have complex wavefunctions. <br />regards <br />JH <br /> <br />________________________________________ <br />From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Giuseppe Zollo <<a rel="nofollow">1saq...@gmail.com</a>> <br />Sent: Tuesday, February 11, 2025 12:15 PM <br />To: cp2k <br />Subject: [CP2K:21135] Graphene nano stripe (GNS) optimisation <br /> <br />Dear All, <br />I've been working for long time with QE. <br />Now I'm trying to get some results with CP2K (I'm new of this nice code). <br />A problem seems to arise for an edge patterned GNS I'm interested in. I hope to get some results with hybrid functionals that is very hard to obtain with plane waves as the unit cell is large. <br />I get easy convergence only by using kpoints (no other attempt has been successful) and full periodic system (partial periodicity does not converge and system without kpoints and two unit cells along the stripe does not converge as well). <br />But the point Is that the structure, that I know is stable from plane waves QE calculations, is completely destroyed after few optimisation steps. <br />Maybe I'm missing something. <br />Here I attach input, output and optimisation coordinates <br />Any help will be appreciated, <br />Regards <br /> <br /> <br />-- <br />You received this message because you are subscribed to the Google Groups "cp2k" group. <br />To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+uns...@googlegroups.com</a><mailto:<a rel="nofollow">cp2k+uns...@googlegroups.com</a>>. <br />To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com?utm_medium=email&utm_source=footer" rel="nofollow" target="_blank">https://groups.google.com/d/msgid/cp2k/b438d7f7-fb8c-4ad3-a726-d58efc7b27f7n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. <br /></blockquote></div></blockquote></div></blockquote></div></blockquote></div></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/8dd9591e-db6f-4537-8868-a0b2eabb98c1n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/8dd9591e-db6f-4537-8868-a0b2eabb98c1n%40googlegroups.com</a>.<br />