<div dir="ltr"><div>Please note that restarting from a previous incomplete calculation works only if the previous calculation was cleanly stopped, that is: maximum cpu, specified in input with the max_seconds variable, reached; or, the presence of a file "prefix".EXIT in the output directory is detected by the running code. In any other case, there is no guarantee that the code will be able to properly restart.<br></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Feb 23, 2021 at 12:27 AM Sergey Lisenkov <<a href="mailto:proffess@yandex.ru">proffess@yandex.ru</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"><div>Dear all,</div><div> </div><div>I noticed the following thing. When calculations abort (6.7 version) due to some reason (queue's runlimit has been reached or node crash), I cannot really use "charge density " file as "startingpot". This happens when I deal with magnetic systems. This is what happens:</div><div> </div><div><div><div> starting charge 556.10148, renormalised to 556.00000</div><div> </div><div> negative rho (up, down): 5.518E+01 5.758E+01</div><div> Starting wfcs are 448 randomized atomic wfcs</div><div> </div><div> total cpu time spent up to now is 24.8 secs</div><div> </div><div> Self-consistent Calculation</div><div> </div><div> iteration # 1 ecut= 90.00 Ry beta= 0.20</div><div> Davidson diagonalization with overlap</div><div> c_bands: 3 eigenvalues not converged</div><div> c_bands: 1 eigenvalues not converged</div><div> c_bands: 3 eigenvalues not converged</div><div> c_bands: 2 eigenvalues not converged</div><div> c_bands: 2 eigenvalues not converged</div><div> c_bands: 2 eigenvalues not converged</div><div> c_bands: 1 eigenvalues not converged</div><div> c_bands: 2 eigenvalues not converged</div><div> ethr = 1.00E-05, avg # of iterations = 56.9</div><div> </div><div> negative rho (up, down): 3.409E+01 3.552E+01</div><div> </div><div> total cpu time spent up to now is 582.1 secs</div><div> </div><div> total energy = -1746.57738261 Ry</div><div> estimated scf accuracy < 6330.40806007 Ry</div><div> </div><div> total magnetization = -0.63 Bohr mag/cell</div><div> absolute magnetization = 12.88 Bohr mag/cell</div><div> </div><div>....</div><div>and calculations go south. If I remove all prefix files, calculations go in the different direction:</div><div> </div><div>...</div><div><div><div>Cannot read rho : file not found</div><div> </div><div> Initial potential from superposition of free atoms</div><div> </div><div> starting charge 555.99286, renormalised to 556.00000</div><div> Starting wfcs are 448 randomized atomic wfcs</div><div> </div><div> total cpu time spent up to now is 27.2 secs</div><div> </div><div> Self-consistent Calculation</div><div> </div><div> iteration # 1 ecut= 90.00 Ry beta= 0.20</div><div> Davidson diagonalization with overlap</div><div> c_bands: 2 eigenvalues not converged</div><div> c_bands: 2 eigenvalues not converged</div><div> c_bands: 4 eigenvalues not converged</div><div> c_bands: 3 eigenvalues not converged</div><div> c_bands: 3 eigenvalues not converged</div><div> c_bands: 2 eigenvalues not converged</div><div> c_bands: 2 eigenvalues not converged</div><div> c_bands: 3 eigenvalues not converged</div><div> ethr = 1.00E-05, avg # of iterations = 40.0</div><div> </div><div> total cpu time spent up to now is 251.8 secs</div><div> </div><div> total energy = -2138.05525957 Ry</div><div> estimated scf accuracy < 11.57578252 Ry</div><div> </div><div> total magnetization = -0.00 Bohr mag/cell</div><div> absolute magnetization = 21.13 Bohr mag/cell</div><div> </div><div>In on other words, even if my calculation do converge (SCF) nicely, from each ionic step to another, if something happens to the job, I cannot restart.</div><div> </div><div>Is it an expected behavior?</div><div> </div><div>Thanks,</div><div> Sergey</div><div> </div></div></div></div></div>_______________________________________________<br>
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