<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;text-decoration-line:none;color:rgb(102,17,204)" target="_blank" data-saferedirecturl="https://www.google.com/url?q=https://www.cp2k.org/howto:static_calculation&source=gmail&ust=1584651448058000&usg=AFQjCNE_o56zcoV0XF_3KsZiCpW3VN-ASg">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;text-decoration-line:none;color:rgb(102,17,204)" target="_blank" data-saferedirecturl="https://www.google.com/url?q=http://ipi-code.org/&source=gmail&ust=1584651448058000&usg=AFQjCNFKbr1p3O4gnR6WOV2UMIbCyisdKg">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>