Can I change njob in the middle of the simulation?
2024 May 7
Can I change njob in the middle of the simulation?
Yes, you can change whenever you want.
Below is an example of how the behavior changes when you reduce njob.
Warning
In CriSPY version 1.2.3 and earlier, there is a bug, so it is recommended to avoid reducing njobs.
Currently, with njob = 4, jobs for structures with IDs 0, 1, 2, and 3 are running.
Let’s say we chage njob from 4 to 2.
$ cryspy
[2024-04-28 18:27:41,847][cryspy_restart][INFO]
Restart CrySPY 1.2.4
[2024-04-28 18:27:41,848][read_input][INFO] Changed njob from 4 to 2
[2024-04-28 18:27:42,335][ctrl_job][INFO] # ---------- job status
[2024-04-28 18:27:42,335][ctrl_job][INFO] ID 0: still queueing or running
[2024-04-28 18:27:42,335][ctrl_job][INFO] ID 1: still queueing or running
We reduced njob to 2, so we checked IDs 0, 1 and ignored IDs 2, 3.
$ cryspy
[2024-04-28 18:29:25,250][cryspy_restart][INFO]
Restart CrySPY 1.2.4
[2024-04-28 18:29:25,744][ctrl_job][INFO] # ---------- job status
[2024-04-28 18:29:25,744][ctrl_job][INFO] ID 0: Stage 1 Done!
[2024-04-28 18:29:25,757][ctrl_job][INFO] submitted job, ID 0 Stage 2
[2024-04-28 18:29:25,758][ctrl_job][INFO] ID 1: Stage 1 Done!
[2024-04-28 18:29:25,767][ctrl_job][INFO] submitted job, ID 1 Stage 2
Once the jobs for IDs 1 and 2 are finished, we will then proceed to check the next two jobs (IDs 2 and 3).
$ cryspy
[2024-04-28 18:31:30,830][cryspy_restart][INFO]
Restart CrySPY 1.2.4
[2024-04-28 18:31:31,329][ctrl_job][INFO] # ---------- job status
[2024-04-28 18:31:31,329][ctrl_job][INFO] ID 0: Stage 2 Done!
[2024-04-28 18:31:31,329][collect_vasp][WARNING] Structure ID 0, could not obtain energy from OSZICAR
[2024-04-28 18:31:31,333][ctrl_job][INFO] collect results: E = nan eV/atom
[2024-04-28 18:31:31,341][ctrl_job][INFO] ID 1: Stage 2 Done!
[2024-04-28 18:31:31,341][collect_vasp][WARNING] Structure ID 1, could not obtain energy from OSZICAR
[2024-04-28 18:31:31,342][ctrl_job][INFO] collect results: E = nan eV/atom
[2024-04-28 18:31:31,347][cryspy][INFO]
recheck 1
[2024-04-28 18:31:31,347][ctrl_job][INFO] # ---------- job status
[2024-04-28 18:31:31,347][ctrl_job][INFO] ID 2: Stage 1 Done!
[2024-04-28 18:31:31,358][ctrl_job][INFO] submitted job, ID 2 Stage 2
[2024-04-28 18:31:31,358][ctrl_job][INFO] ID 3: Stage 1 Done!
[2024-04-28 18:31:31,368][ctrl_job][INFO] submitted job, ID 3 Stage 2