Error while run analyze_results.py : IndexError: list index out of range

[lihuishanghaitech]

Everything is ok in my job. I can finish part of my jobs. But to some pairs, I have trouble in running analyze_results.py

My script is as follows: analyze_results.py --input ./result3 --units kcal --center_molecule=lig_6 --plot --read_from_xvg=never --no_checks

The error is just like this :

=================== STACK INFO =================== File "/public/home/hpc214038/software/PyAutoFEP-master/analyze_results.py", line 1596, in msg_verbosity=os_util.verbosity_level.error) File "/public/home/hpc214038/software/PyAutoFEP-master/os_util.py", line 311, in local_print formatted_string = '\n{:=^50}\n{}{:=^50}\n'.format(' STACK INFO ', ''.join(traceback.format_stack()), =================== STACK INFO =================== [ERROR] The leg systems saved on your progress file are ['protein', 'water'] while the systems read from the input file ./result3 are []. Because you are using no_checks, I will try to go on.

=================== STACK INFO =================== File "/public/home/hpc214038/software/PyAutoFEP-master/analyze_results.py", line 1627, in current_verbosity=arguments.verbose, msg_verbosity=os_util.verbosity_level.error) File "/public/home/hpc214038/software/PyAutoFEP-master/os_util.py", line 311, in local_print formatted_string = '\n{:=^50}\n{}{:=^50}\n'.format(' STACK INFO ', ''.join(traceback.format_stack()), =================== STACK INFO =================== [ERROR] Leg data corrupt. I read ./result3 as legs from your data. Because your are using no_checks, I am going on. Traceback (most recent call last): File "/public/home/hpc214038/software/PyAutoFEP-master/analyze_results.py", line 1708, in pairwise_ddg = [['pair', '{}_ddg'.format(found_systems[0]), '{}_err'.format(found_systems[0]), IndexError: list index out of range

I cannot find any difference between jobs which success or failed. So I need help please.

Looking forward for your reply!

Thank you

[lihuishanghaitech]

I am trying to add the source pkl file before running in ./result3 , but the error remain

[lihuishanghaitech]

And I cannot find difference in md directory, everything looks good