<div dir="ltr">Thank you for the detailed explanation. <div><br></div><div>Regards</div><div>Unmesh<br><br>On Thursday, March 19, 2020 at 2:32:40 AM UTC+5:30, Unmesh Mondal wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"> <span style="font-size:13px">Dear Cp2k users,</span><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">For a DFT calculation with no smearing, we expect the "Total energy"  and " ENERGY| Total FORCE_EVAL" to be same, as mentioned in </div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><a href="https://www.cp2k.org/howto:static_calculation" style="margin:0px;padding:0px;border:0px;color:rgb(102,17,204)" target="_blank" rel="nofollow" onmousedown="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Astatic_calculation\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFg1CFyveapLR0I8DPZdBYy-rz5uw';return true;" onclick="this.href='https://www.google.com/url?q\x3dhttps%3A%2F%2Fwww.cp2k.org%2Fhowto%3Astatic_calculation\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFg1CFyveapLR0I8DPZdBYy-rz5uw';return true;">https://www.cp2k.org/howto:<wbr>static_calculation</a></div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">But, for a PIGLET MD simulation where cp2k is the client and i-pi(<a href="http://ipi-code.org/" style="margin:0px;padding:0px;border:0px;color:rgb(102,17,204)" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fipi-code.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEBu2-eUeeGjgvEt5-E9_ggXS4PQQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fipi-code.org%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEBu2-eUeeGjgvEt5-E9_ggXS4PQQ';return true;">http://ipi-code.org/</a>) is the host, I find the above two quantities to be different for a particular scf step. Attached is the output(pimd_gle_4.out: line number: 8442) where I find this anomaly.</div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">(The job script fires multiple instances of the cp2k executable with each running on separate node.)</div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">What can be the reason for such an anomaly?</div><div style="margin:0px;padding:0px;border:0px;font-size:13px">How to address the anomaly?</div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">Also, attaching the cp2k input(in.cp2k) for the same. </div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">Thanks <br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">Unmesh Mondal<br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">IISER Pune. India<br></div></div></blockquote></div></div>