Output of MD runs

[blowfist]

For MD runs, the output files like band.out or detailed.out will store only the latest step of the runs and the previous step will be covered. So when the runs finish, only the information of the last step is present. However, I want output files to store information of all steps. Is there an option to switch that?

[vanderhe]

Hi @blowfist,

that is right, not all quantities are stored for all steps. The most important ones are accumulated in md.out, including e.g. structural information (together with geo_end.xyz), the temperature, pressure, total energy and so on. May I ask which additional quantities are required for your application?

Best regards
Tammo

[blowfist]

Problem solved. I change writing mode in mainio.F90 and it seems to work properly. Thank you for your reply.

[bhourahine]

@blowfist would you consider making a pull request for this change?

[blowfist]

@bhourahine I changed only the output of band.out and left detailed.out alone. I didn't read the part of detailed.out in main.F90 and mainio.F90 carefully. So maybe this modification is not suitable for general MD runs. Do you expect to append both of these files in MD runs?