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