After installing cp2kdata, the trajectory with an MD of 100 Although the trajectory can be read But throw an error:dpdata.system.DataError: Shape of coords is (51, 130, 3), but expected (5001, 130, 3

[XuFanffei]

After installing cp2kdata, the trajectory with an MD of 100 Although the trajectory can be read But throw an error:dpdata.system.DataError: Shape of coords is (51, 130, 3), but expected (5001, 130, 3),The default MD is still 1

[robinzyb]

hello, could you upload the error messages after you executed the code ?

[hanrm94]

hello, could you upload the error messages after you executed the code ?

Hello, I have a similar question and hope to get your help.
The reference file is too large to upload. If you need it, you can contact me with this email rongmei_h1351878@163.com

[robinzyb]

@hanrm94 Do you have inconsistent number of output in -1.ener and -pos-1.xyz files? for example, the -1.ener has 5000 values(5000line) and the -pos-1.xyz has only 50 structures

[hanrm94]

@robinzyb Thank you for your reply.I will try to modify my initial file.

[robinzyb]

@robinzyb Thank you for your reply.I will try to modify my initial file.

Is the problem solved?

[hanrm94]

@robinzyb Thank you for your reply.I will try to modify my initial file.

Is the problem solved?

It hasn't been solved yet.
I'm trying to see if I can change which part of the cp2k input file goes from 5000 values to 50 values in the output -1.ener file.
Since I am a beginner and not familiar with these software and programs, can my ideas be realized?

[robinzyb]

@robinzyb Thank you for your reply.I will try to modify my initial file.

Is the problem solved?

It hasn't been solved yet. I'm trying to see if I can change which part of the cp2k input file goes from 5000 values to 50 values in the output -1.ener file. Since I am a beginner and not familiar with these software and programs, can my ideas be realized?

No need, just move out the -1.ener, the cp2kdata will parse energy from -pos-1.xyz as well.

[hanrm94]

@robinzyb Thank you for your reply.I will try to modify my initial file.

Is the problem solved?

It hasn't been solved yet. I'm trying to see if I can change which part of the cp2k input file goes from 5000 values to 50 values in the output -1.ener file. Since I am a beginner and not familiar with these software and programs, can my ideas be realized?

No need, just move out the -1.ener, the cp2kdata will parse energy from -pos-1.xyz as well.

Thank you very much for your help, my problem is solved.