Conversion of CP2K output file using dpdata

[mayankbisht1]

Facing difficulty converting the cp2k output file into compressed data format using dpdata.

[njzjz]

FYI @robinzyb

[robinzyb]

hello, Could I have your output ? and the script of converting to dpdata, and error messages etc.

[robinzyb]

what kind of output, MD or ENERGY_FORCES?

[mayankbisht1]

I'm using the output file from CP2K .out format from which I want to extract frames. ( MD output)

[robinzyb]

check this out
https://github.com/robinzyb/cp2kdata/blob/main/docs/dpdata_plugin.md
https://github.com/robinzyb/cp2kdata/blob/main/docs/output.md#parse-md-outputs

[robinzyb]

what types of MD, NVT or NPT? if NVT , there is a way to around it

[mayankbisht1]

I performed the simulation under NPT conditions.