-
Notifications
You must be signed in to change notification settings - Fork 22
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Receiving KeyError: '1' when attempting arcrestart
#624
Comments
Here is part of another restart. r_177_[CH]=CC=C:
- args:
block: {}
keyword:
general: scf=xqc
trsh: {}
conformer: 1
constraints: []
cpu_cores: 10
ess_settings: *id005
ess_trsh_methods:
- restart_due_to_file_not_found
execution_type: queue
fine: false
initial_time: '2023-03-25 12:15:46'
job_adapter: gaussian
job_id: '319902'
job_memory_gb: 7.0
job_name: conformer1
job_num: 79
job_server_name: a12079
job_status:
- running
- error: ''
keywords: []
line: ''
status: initializing
job_type: conformers
level:
basis: def2svp
compatible_ess: *id007
method: wb97xd
method_type: dft
software: gaussian
max_job_time: 120
project: arc_ll_hab
project_directory: /home/calvin/Code/arc_restart_debug/20_rows_171_to_190/
server: local
server_nodes: []
species_labels:
- r_177_[CH]=CC=C In the debug, |
Okay, so when the restart yaml is parsed, it correctly records which conformers are in the running_jobs (in this case However, as the run restarts, it prints this out in the terminal: Running local queue job conformer0 (a89) using gaussian for r_177_[CH]=CC=C And thus, everything changes. Now, It errors out because there is no conformer1 in the self.job_dict |
The conformer counter should indeed start at 0. Need to check why you got |
Describe the bug
Fails to restart - reports this in the traceback
How to reproduce
A 20 reaction list input file that I attempted to restart after the initial failed run
Additional context
Maybe all these are related? #622 #623
Here is the restart file
restart.zip
The text was updated successfully, but these errors were encountered: