[ase-users] Instability in NPT module when comparing ASE 3.17 to ASE 3.18

[Andrew Logsdail]

Dear all,

I am observing an instability with ASE v3.18 when using the NPT module with LAMMPS. Attached are a python script and outputs for ASE v3.17 (working) and v3.18 (not-working) - here LAMMPS has just been installed using the standard package manager (dnf) on a desktop machine.

Has anyone any comments or insight into what is causing these problems? I can't tell if it is a bug or change in the NPT modules behaviour.

Many thanks in advance,

Andy

--

Dr. Andrew Logsdail

School of Chemistry,
Cardiff University,
Main Building,
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Cardiff CF10 3AT

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T/F: +44 2922 510 162
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