tingliangstu / new-version-spectral-decomposition-python-tools Goto Github PK

Hi, I find the delta temperature is 60K in your lammps files. However, the temp_jump in your SHC_generete.py is 19.3. Is there a unit transformation or other processings?

Thanks for your code. I try to reproduce the case you posted recently．But I am new in lammps .so when I try the script force_calculate.py ,it says:"Exception: ERROR on proc 0: Cannot open restart file optimize.restart: No such file or directory (../read_rest"
I also noticed that file was not an attribute in your script in the comments(:param restartfile: LAMMPS restart file (The restart file is also required, but here not as an attribute),I would appreciate it if you can give me some advise,thank you very much.

Thanks for your code. I try to reproduce the case you posted recently. But when I try to use mpi to run the final step. Something goes wrong like this figure.