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omoultosEthTuDelft / OCTP

On-the-fly calculation of Transport Properties
GNU General Public License v2.0
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About example #20

Open chaosicong opened 7 months ago

chaosicong commented 7 months ago

I tried running the example you provided, but it got an error at line 113，I'm curious as to why this is happening, because there was also such an command before line 113. # 屏幕截图 2024-03-19 214251

omoultosEthTuDelft commented 7 months ago

this is because of the new version of LAMMPS. Remove the reset_timestep command.

chaosicong commented 7 months ago

Yes, I've successfully fixed this issue, but I still have a problem.In the following picture, you increase the temperature and then decrease the pressure, and finally balance at the target temperature and pressure. Why not balance directly at the target pressure and temperature? If it is because of annealing, why not increase and decrease the temperature at NVT? I see that you also increased and decreased the pressure. What is the meaning of doing so? I really don't understand. However, it does seem unrelated to OCTP, and I do want to understand the reasons for learning. thanks 屏幕截图 2024-03-21 215339

chaosicong commented 7 months ago

used the average volume, but used the position of the last step of the atom, whether this is reasonable, I sometimes get an error when I run it

omoultosEthTuDelft commented 7 months ago

this is a scheme for equilibrating the system. in this way you are safe from overlaps that have possibly occured in the construction of the initial configuration. it is unrelated to OCTP. For more details on this please read our relevant publications.

chaosicong commented 6 months ago

Why does the supplementary material of the paper say that first NPT, then NVT, and finally NVE. However, the full example in "Complete example with postprocessing in python' provided only uses NPT and NVT.