Hello,
I am trying to install atomate/fireworks to run VASP calculations. I have completed the tutorial in https://atomate.org/installation.html#introduction, except for workflow submission step with “qlaunch rapidfire -m 1”. All the previous steps in that tutorial worked for me.
After submitting the workflow I get the following input/output:
lpad reset
Database at /home/ks2488/SOFTWARE/atomate/config/FW_config.yaml is getting selected.
Are you sure? This will RESET 1 workflows and all data. (Y/N)Y
2020-11-29 16:16:02,077 DEBUG RESTARTED fw_id, launch_id to (1, 1)
2020-11-29 16:16:02,106 INFO Performing db tune-up
2020-11-29 16:16:02,106 DEBUG Updating indices…
2020-11-29 16:16:02,607 INFO LaunchPad was RESET.
atwf add -l vasp -p wf_structure_optimization -m mp-149
Database at /home/ks2488/SOFTWARE/atomate/config/FW_config.yaml is getting selected.
2020-11-29 16:16:09,076 INFO Added a workflow. id_map: {-1: 1}
lpad get_wflows -d more
Database at /home/ks2488/SOFTWARE/atomate/config/FW_config.yaml is getting selected.
{
“state”: “READY”,
“name”: “Si–1”,
“created_on”: “2020-11-29T21:16:08.878000”,
“updated_on”: “2020-11-29T21:16:08.878000”,
“states”: {
“Si-structure optimization–1”: “READY”
},
“launch_dirs”: {
“Si-structure optimization–1”: []
}
}
qlaunch rapidfire -m 10
Database at /home/ks2488/SOFTWARE/atomate/config/FW_config.yaml is getting selected.
2020-11-29 16:16:16,698 INFO getting queue adapter
2020-11-29 16:16:16,699 INFO Found previous block, using /gpfs/loomis/project/ks2488/4-mongod/test/block_2020-11-29-21-15-09-448527
2020-11-29 16:16:16,727 INFO The number of jobs currently in the queue is: 7
2020-11-29 16:16:16,727 INFO 7 jobs in queue. Maximum allowed by user: 10
Then, I check the block_2020-11-29-21-15-09-448527 folder, but there is nothing inside it. Also, when I check with squeue, there is no new job related to the workflow submitted.
I am using Mongodb Atlas. This is an institutional cluster which requires VPN for ssh access. I am not sure what the problem is at the moment, there is no error information. I have already changed strm_lvl: DEBUG in my_launchpad.yaml following an advice in one of the posts here, but it didnt print out any additional information. I appreciate your help.
Thanks,
Kayahan
Kayahan Saritas
Post-doctoral associate
Yale University