Dear CP2K community, I was running an MD simulation (using the "cp2k-md.inp" file) and noticed a possible issue. Two energy files are being generated. One is called "cp2k-md-1.ener", which I believe is the main one, and another called "cp2k-md-1.bener", which I believe is related to the barostat. The simulation I'm running is at 450 K. The issue is that in the "cp2k-md-1.bener" file, the temperature seems to be controlled (i.e., it fluctuates around 450 K). However, in the "cp2k-md-1.ener" file, it starts at 450 K but decreases and seems to fluctuate around ~250 K. Could there be something wrong with my script? Or did I misunderstand what each file represents? Thank you in advance.Best,Emerson -- 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/6d4ff181-5188-4d47-bf4a-561b0be90f13n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/6d4ff181-5188-4d47-bf4a-561b0be90f13n%40googlegroups.com</a>.