<div dir="ltr">Thank you for the answer, Patrick.<br><br><div>Here is the output of one of the simulations (i cut out most of the non-interesting data as the file was to large to attach).</div><div>I am running on 1 node with 12 cores. I tried to to run on more nodes, but by running with mpirun -np 36 cp2k.popt it was even slower. I will get in touch with our server administrator to understand how to run it properly on more than one node.<br></div><div><br></div>Thank you for the suggestion. I thought that this might have something to do with wave function recalculations at the restart, but i could not figure out how to write this information from the first simulation. Will modify the input and try it this way.<br><br>Raitis<br><br><br>On Saturday, July 6, 2019 at 2:05:48 PM UTC+3, Patrick Gono wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Dear Raitis,<div><br></div><div>Could you please attach the output file as well? So that we can get some idea of the timings.</div><div><br></div><div>How many nodes are you using? Is it possible to use more, to speed up the calculations? Are you limited by memory or the lack of CPUs?</div><div><br></div><div>Finally, if you have to restart a calculation, especially an MD, you should choose to start from an already computed wavefunction file (if you're not already doing it):</div><div><br></div><div>&DFT</div><div> ...</div><div> WFN_RESTART_FILE_NAME *project name*-RESTART.wfn ! default naming convention</div><div> &SCF<br> SCF_GUESS RESTART<br></div><div> ...</div><div> &END SCF</div><div> ...</div><div>&END DFT</div><div><br></div><div>This should speed up any restarted simulation, as you don't have to solve the KS equations from scratch at the beginning.</div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, 4 Jul 2019 at 15:41, Raitis <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="2KHYQ7vODAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">rai...@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"><div dir="ltr">Hi,<br><br>I am new to the cp2k and I am trying to calculate the Raman spectra by following <a href="https://brehm-research.de/files/spec_tutorial_2018.pdf" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fbrehm-research.de%2Ffiles%2Fspec_tutorial_2018.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHt4p4zYxfYG4OKkyJXFpsfDSOo4A';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fbrehm-research.de%2Ffiles%2Fspec_tutorial_2018.pdf\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHt4p4zYxfYG4OKkyJXFpsfDSOo4A';return true;">this tutorial</a>. I am having several questions about cp2k performance/way of calculating things:<br><br>1. Is it normal that for several first hours of my calculations there are nearly no output in the log file (it prints all the cp2k and quickstep related information and then nothing for a while). Is it supposed be like that or something might be wrong? What is happening during this time.<br><br>2. The walltime on my server is 2 days and I cannot finish all the simulation in this time, therefore I am continuing it using the .restart file. But than again, once I restart the simulation, there is this long few hour time were nothing is written in the log file, and only later the actual simulation data are printed.<br><br>Raitis<br></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="javascript:" target="_blank" gdf-obfuscated-mailto="2KHYQ7vODAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="2KHYQ7vODAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">c...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/4d8e6f7f-da00-47ab-95c0-ad1e97aeb294%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/msgid/cp2k/4d8e6f7f-da00-47ab-95c0-ad1e97aeb294%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;" onclick="this.href='https://groups.google.com/d/msgid/cp2k/4d8e6f7f-da00-47ab-95c0-ad1e97aeb294%40googlegroups.com?utm_medium\x3demail\x26utm_source\x3dfooter';return true;">https://groups.google.com/d/<wbr>msgid/cp2k/4d8e6f7f-da00-47ab-<wbr>95c0-ad1e97aeb294%<wbr>40googlegroups.com</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.<br> </blockquote></div> </blockquote></div>