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シミュレーションの途中でnjobを変えることはできますか?

2024年5月7日

シミュレーションの途中でnjobを変えることはできますか?

いつでも変えられます.

下記はnjobを減らした時の例です.

警告

CriSPYのバージョンが1.2.3以下ではバグがあるので,njobを減らすのは避けること.

今,njob = 4でID 0, 1, 2, 3のジョブが流れているところで,njobを4から2に変更したとする.

$ 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

njobを2に減らしたので,ID 0, 1だけチェックして,ID 2, 3は無視.

$ 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

ID 1, 2のジョブが終わったので,次の2つのジョブ(ID 2, 3)をチェックしに行く.

$ 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