[QE-users] Restart of pw.x molecular dynamics simulation and velocity read: QEv6.3

Steven Best steven.best at hdr.qut.edu.au
Thu Apr 21 07:43:26 CEST 2022


Hello QE Community,

I am using QE v6.3 to perform pw.x Born-Oppenheimer Molecular Dynamics calculations.
In the documentation for QE v7.0 there is an ion_velocities input option which indicates that
upon restart the MD simulation will read the atomic velocities from the restart files.
Does QEv6.3 perform the same way on restart? The documentation for v6.3 does not have an entry for an
ion_velocities card. Which md module in pw.x do I need to look at to find the restart behaviour?

Kind regards,
Steven Best
PhD Student,
School of Chemistry and Physics,
Queensland University of Technology, Brisbane, Australia
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