Submit job

Continue

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

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

Submit job

Run CyrSPY again.

$ cryspy &

Check log file.

2020/11/11 20:02:54
CrySPY 0.9.0
Restart cryspy.py



# ---------- job status
ID      0: submit job, Stage 1
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 &

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.