使用Press/berendsen常常發生Cuda driver error 700 in call at file 'geryon/nvd_timer.h' in line 76.

使用berendsen注意事項

fix      1 all nve
fix      2 all langevin 300.0 300.0 1000.0 699483

1.要搭配nve才能透過積分找出下一步v跟f
2.先使用langevin 讓系統達到平衡再呼叫temp/berendsen和press/berendsen，以下是axel的解釋

the thermo output suggests that your system is far from equilibrium,
i would first run for a while with fix nve and fix langevin (using an
adequately high friction term) that will help to bring your system
closer to equilibrium and also help dissipating the kinetic energy
evenly throughout your system. once this has stabilized, and only
then, you should switch to a variable volume fix. this has been
discussed here several times already.

參考
https://sourceforge.net/p/lammps/mailman/message/25173729/

fix      3 all temp/berendsen 300.0 300.0 500
fix      4 all press/berendsen iso 1.0 1.0 1000

3.Pdamp要設至少1000才能夠跑

參考
https://lammps.sandia.gov/doc/fix_press_berendsen.html