Hi everyone, sorry for bringing back an issue with the Cons Qty, I hope it can be useful. I wanted to test a MD run at PM6 level and I started with the exercise available at https://www.cp2k.org/exercises:common:ensemble I modified the original input to perform an NVE run at PM6 level (file nve.inp) and even if the energy is probably not fully equilibrated, the Cons Qty is quite constant (see nve_ener.gif). Using the NVE run restart file I then tested an NVT run at PM6 level performing a short equilibration and then a longer run (file nvt.inp) that appears to be fairly equilibrated (see nvt_ener.gif) but unfortunately the Cons Qty keeps drifting. I am probably making some obvious mistake and I kindly ask for any help or suggestion Thank you very much for your kind attention Corrado -- 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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6187d386-3d68-4845-95c6-b6f75dc18b56n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6187d386-3d68-4845-95c6-b6f75dc18b56n%40googlegroups.com</a>.