STOF error message
mayankaditya opened this issue · comments
Hi,
I am trying to train the neural network model using AIMD data with different stoichiometry systems. I am getting the following error:
File: main_nep/structure.cu
Line: 145
Error message: stof
Please advise.
Thanks,
Mayank
Could you please specify the GPUMD version? According to the current master, line 145 of main_nep/structure.cu
is related to the energy=
item in a structure. The error means the code encountered a problem when it tries to read a floating point number. I cannot infer more about the problem. You can also try to read your train.xyz
using ASE
(https://wiki.fysik.dtu.dk/ase/). If ASE
can read it without error, you can send your train.xyz
to me via email and I will debug for you.
So you have your training data in DeepMD format?
Currently, you need to run two Python scripts to make a full conversion to train.xyz
:
- step 1: use
deep2nep.py
to convert totrain.in
- step 2: use
nep2xyz.py
to converttrain.in
totrain.xyz
The above two-step way is historical, and we will add a deep2xyz.py
script soon.
So it is not related to deepmd, but just VASP output.
I still suggest try to read .xyz file using ASE to see if there is any error.
Also NEP does not need so many frames to train. The best way is to sample about every 100 frames from the AIMD trajectory and do more accurate single-point DFT calculations.
Ovito can be very handy too.
I can only help to debug the GPUMD code as I only maintain it. The scripts in tools/ are mostly contributed by users.
If you can send me a (small size) train.xyz that gets the error, I am happy to debug.
Have you solved the problem? Need help for debugging?
That's great. I will then close this issue.