Hi Atomate team,
Recently I started to learn atomate. I had my config files correctly set up as the installation guide, then followed the instructions given by:
https://atomate.org/running_workflows.html
to run MgO band structure calculation.
When I triggered fireworks with qlaunch singleshot, the work on the top of queue seem to have been submitted to the computer clusters correctly, as I could see it using qstat. However, the submitted job seemed to end abnormally fast. Things just end in a few minutes. I searched for the current status of the workflow, and lpad get_fws showed that everything is still waiting, and no firework has even started:
[
{
“fw_id”: 1,
“created_on”: “2020-07-31T01:12:56.563464”,
“updated_on”: “2020-07-31T01:12:56.563464”,
“name”: “MgO-nscf line”,
“state”: “WAITING”
},
{
“fw_id”: 2,
“created_on”: “2020-07-31T01:12:56.563379”,
“updated_on”: “2020-07-31T01:12:56.563380”,
“name”: “MgO-nscf uniform”,
“state”: “WAITING”
},
{
“fw_id”: 3,
“created_on”: “2020-07-31T01:12:56.563288”,
“updated_on”: “2020-07-31T01:12:56.563289”,
“name”: “MgO-static”,
“state”: “WAITING”
},
{
“fw_id”: 4,
“created_on”: “2020-07-31T01:12:56.563164”,
“updated_on”: “2020-07-31T01:12:56.571091”,
“state”: “READY”,
“name”: “MgO-structure optimization”
}
]
My FW_job.error says:
/opt/gridengine/default/spool/compute-0-15/job_scripts/529414: line 8: rlaunch: command not found
/opt/gridengine/default/spool/compute-0-35/job_scripts/529415: line 8: rlaunch: command not found
However, when I queried rlaunch by “which rlaunch”, the result shows the system still knows where rlaunch is:
~/anaconda3/envs/smol-dev/bin/rlaunch
What could have been wrong? Could that be my anaconda environment not properly configured?
Appreciated!
Fengyu Xie