<div dir="ltr">I tried to run the benzene dimer code given on the website to test MP2, as I know now that MP2 will require a HPC cluster to run, I was getting the error of <b>Segmentation fault(core dumped) error.</b> I am now waiting to obtain access for the clusters at my University, then I can know if theres anything wrong in the code I have written. Could you send me a sample output file of an MP2 code?, I just want to know how the output looks for it. Thank you<div><br></div><div>Regards,</div><div>Medha Bhaskar<br><br>On Wednesday, May 20, 2020 at 9:14:24 PM UTC+5:30, Nikhil Maroli wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">What you don't understand from this manual?<div><a href="https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/MP2.html" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_3-branch%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FMP2.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHkSzu5E-M9PfJZINIub2RAztr9KQ';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fmanual.cp2k.org%2Fcp2k-2_3-branch%2FCP2K_INPUT%2FATOM%2FMETHOD%2FXC%2FMP2.html\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNHkSzu5E-M9PfJZINIub2RAztr9KQ';return true;">https://manual.cp2k.org/cp2k-<wbr>2_3-branch/CP2K_INPUT/ATOM/<wbr>METHOD/XC/MP2.html</a> </div><div><a href="https://www.cp2k.org/exercises:2015_pitt:mp2" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_pitt%3Amp2\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFOztwsaU_kcbKlV3UNg1MWWb1axw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2015_pitt%3Amp2\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFOztwsaU_kcbKlV3UNg1MWWb1axw';return true;">https://www.cp2k.org/<wbr>exercises:2015_pitt:mp2</a> </div><div> <br></div><div>Before submitting to HPC, test it to a small PC for errors.</div></div><br><div class="gmail_quote"><div dir="ltr">On Wed, May 20, 2020 at 1:42 PM Medha Bhaskar <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="s-4D95UvAgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">bc...@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"><div>Hello Vladimir.</div><div><br></div>Thank you for your response, Yes that is true, I am awaiting HPC access from my University. I will definitely go through the link.<div>Thanks once again for your help.</div><div><br></div><div>Regards,</div><div>Medha Bhaskar<br><br>On Wednesday, May 20, 2020 at 2:18:09 AM UTC+5:30, Vladimir Rybkin wrote:<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">Dear Medha Bhaskar,<div><br></div><div>a few points:</div><div>1) there is a tutorial on MP2:</div><div><a href="https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:wfc" rel="nofollow" target="_blank" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cp2k-tutorial%3Awfc\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEC9gapP7ApIfrAZR3NJu5R-sNUTg';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fexercises%3A2017_uzh_cp2k-tutorial%3Awfc\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEC9gapP7ApIfrAZR3NJu5R-sNUTg';return true;">https://www.cp2k.org/<wbr>exercises:2017_uzh_cp2k-<wbr>tutorial:wfc</a><br></div><div>2) MP2 is not a simple method for simple calculations. Almost anything you would like to do requires HPC resources, i.e. at least several hundreds of processors.</div><div><br></div><div>Yours,</div><div><br></div><div>Vladimir</div><div><br><br>вторник, 19 мая 2020 г., 13:40:39 UTC+2 пользователь Medha Bhaskar написал:<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 everyone,<div><br></div><div>I wanted to know how to run a simple MP2 calculation on cp2k for CO2, I went through the manual and the documentation and since its a recent addition to cp2k, I wanted some clarity. Thank you in advance</div><div><br></div><div>Regards,</div><div>Medha Bhaskar</div></div></blockquote></div></div></blockquote></div></div>

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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Regards,</div>Nikhil Maroli<div><br></div></div></div></div></div>
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