Closed XuFanffei closed 12 months ago
hello, could you upload the error messages after you executed the code ?
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
@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
@robinzyb Thank you for your reply.I will try to modify my initial file.
@robinzyb Thank you for your reply.I will try to modify my initial file.
Is the problem solved?
@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 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.
@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.
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