I am running NPT equilibration simulations, and I’ve noticed that in some cases, the sum of kinetic and potential energy equals the total energy, while in others, there is a discrepancy. Has anyone encountered this before or knows what might be causing this behavior? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/914e7c1d-27c7-46c0-b823-d8ae839547ffn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/914e7c1d-27c7-46c0-b823-d8ae839547ffn%40googlegroups.com</a>.