Atoms lost in units:real

Thank you for your reply. The total energy should be conserved in the NVE ensemble as long as all the units of the parameters in the input script file are consistent with the units used in the simulation right ?.

Arun

Thank you for your reply. The total energy should be conserved in the NVE
ensemble as long as all the units of the parameters in the input script file
are consistent with the units used in the simulation right ?.

wrong. you also need to make sure that your numerical integration is
accurate and does not diverge and that your neighbor list is suitably
up-to-date and that your configuration is physical and, and, and...

axel.