problem with Berendsen barostat

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Dear Stefan,

Thanks very much for your reply!

I didn’t understand very well what you meant by “Just running the Nosé-Hoover thermostatted variant without a barostat”.

I comment “fix fxnpt all npt temp $T $T 100.0 iso $P $P 1000.0 drag 0.2” and “fix fixnpt all press/berendsen iso $P $P 1000.0” to make the system run in NVT ensemble. It works well.

Best wishes,

Wei

发件人： Stefan Paquay
发送日期： 2018年05月25日 22:52
收件人： xdyang
抄送人： LAMMPS
主题： Re: [lammps-users] problem with Berendsen barostat

There must be something wrong with your input. Just running the Nosé-Hoover thermostatted variant without a barostat leads to lost atoms due to the molecular energy blowing up.