Closed passive-radio closed 2 years ago
@passive-radio Thank you for your comment.
The NVE input file has two parameters that should be customized. One is shakemask
and you might set correctly and the another one is ntwprt
.
Please check your file as this line https://github.com/flat35hd99/md_template/blob/5201e230b3eb0804c47b8bde7419f174659d498b/4nve/input#L16
Your one might show ntwprt = int
. Please rewrite int
as the number of atoms. For example, if your system has 568 atoms, write ntwprt = 568
.
@flat35hd99
I changed the value of the input parameter ntwprt
and it runs calculations properly at this time!
Thank you.
I got an error when executing step4 NVE calculation.
error log says:
I double checked the input file in my own project is the same as the template (parameter noshakemask is unique though), and i'm still not sure how to fix it.
Input file and error log file are attached.
Thank you Yudai input_error_log.zip