Strange qlaunch behavior: one workflow but multiple queue jobs

Atomate
1

Hi everyone! I installed atomate and configured it. Now I try to " Run a test workflow" by “atwf add -l vasp -s optimize_only.yaml -m mp-149 -c ‘{“vasp_cmd”: “>>vasp_cmd<<”, “db_file”: “>>db_file<<”}’”. This led to “INFO Added a workflow. id_map: {-1: 1}”.

However, the “qlaunch rapidfire” leads to 6 job submissions instead of one. The first job is correct and runs vasp. All the remaining 5 jobs do nothing without error and just with the following output:

2022-12-11 09:41:28,534 INFO Hostname/IP lookup (this will take a few seconds)

2022-12-11 09:41:28,542 INFO Launching Rocket

No FireWorks are ready to run and match query! {‘$or’: [{‘spec._fworker’: {‘$exists’: False}}, {‘spec._fworker’: None}, {‘spec._fworker’: ‘discovery’}]}

2022-12-11 09:41:28,568 INFO Rocket finished

I tried to look into the source code (like fireworks) but cannot figure out the reason. Could someone help understand this issue?

2

Hi Zhenkun,

It is because you only have ONE firework in the current workflow. The other jobs were submitted with no available fireworks to run, so it led to the output you saw.

If you want to be more specific when submitting, you can use the command
qlaunch --fill_mode rapidfire -m 100 --nlaunches X
where m is the maximum number and X is the number of jobs you are submitting.

3

I see. Thanks! @Zhuoying