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
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.