Submit job

2023 July 10, update

Continue

CrySPY continues the simulation if you have cryspy.stat file.

Tip

Continue if you have crypy.stat
Start from the beginning if you don’t have cryspy.stat

Submit job

Run CyrSPY again.

cryspy

Check the screen or log_cryspy file.

[2023-07-10 18:52:51,859][cryspy_restart][INFO] 


Restart CrySPY 1.2.0


[2023-07-10 18:52:51,869][ctrl_job][INFO] # ---------- job status
[2023-07-10 18:52:51,904][ctrl_job][INFO] ID      0: submit job, Stage 1
[2023-07-10 18:52:51,931][ctrl_job][INFO] ID      1: submit job, Stage 1

And also cryspy.stat file.

...
(omit)
...
[status]
id_queueing = 2 3 4
id      0 = Stage 1
id      1 = Stage 1

CrySPY submitted two jobs for structure ID 0 and 1 as you set njob = 2 in cryspy.in. Calculations are performed in the work directory. These directory names correspond to their structure ID.

tree -d work

work
├── 000000
├── 000001
└── fin

When the two jobs are done, run CrySPY again.

cryspy

[2023-07-10 18:55:01,053][cryspy_restart][INFO] 


Restart CrySPY 1.2.0


[2023-07-10 18:55:01,058][ctrl_job][INFO] # ---------- job status
[2023-07-10 18:55:01,058][ctrl_job][INFO] ID      0: Stage 1 Done!
[2023-07-10 18:55:01,093][ctrl_job][INFO]     collect results: E = -0.00696997755502915 eV/atom
[2023-07-10 18:55:01,132][ctrl_job][INFO] ID      1: Stage 1 Done!
[2023-07-10 18:55:01,133][ctrl_job][INFO]     collect results: E = 0.4934076667166454 eV/atom
[2023-07-10 18:55:01,144][cryspy][INFO] 

recheck 1

[2023-07-10 18:55:01,145][ctrl_job][INFO] # ---------- job status
[2023-07-10 18:55:01,153][ctrl_job][INFO] ID      2: submit job, Stage 1
[2023-07-10 18:55:01,161][ctrl_job][INFO] ID      3: submit job, Stage 1

If you set nstage = 2 (more than 2), new jobs on stage 2 for ID 0 and 1 are submitted. If you set nstage = 1, CrySPY collects calculation data of ID 0 and 1, then submits next ID’s jobs. Directories of the finished structure are moved to the fin directory.

Repeat cryspy several times until all 5 structures are done. You can delete the work directory when the simulation is done if you do not need it.

The auto script (repeat_cryspy) may help you.