how to submit job for eon with vasp

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cjinf0614
Posts: 1
Joined: Thu Sep 12, 2019 6:39 am

how to submit job for eon with vasp

Post by cjinf0614 » Thu Sep 12, 2019 8:22 am

Dear Eon developers,
I am learning how to use eon with vasp. I'm interested in the example/akmc-cu100mrr-vasp. I can submit the eon job, but when it requires the vasp to run, the jobs/in directory is empty and the scripts in jobs/scratch are not submitted to the cluster. can you give advice on how to make it work? Thanks.

The akmc.log is as:

2019-09-12 14:25:37 INFO:akmc: Eon version unknown
2019-09-12 14:25:37 WARNING:statelist: State list path does not exist; Creating: .//states/
2019-09-12 14:25:37 WARNING:superbasinscheme: Superbasin path does not exist, creating .//superbasins/
2019-09-12 14:25:38 INFO:explorer: Registering results
2019-09-12 14:25:38 INFO:explorer: Processed 0 results
2019-09-12 14:25:38 DEBUG:explorer: Registered 0.0 results per second
2019-09-12 14:25:38 INFO:explorer: Queue contains 0 searches
2019-09-12 14:25:38 INFO:explorer: Making 12 process searches
2019-09-12 14:25:44 INFO:explorer: Created 12 searches
2019-09-12 14:25:44 DEBUG:explorer: Created 2.05376451319 searches per second
2019-09-12 14:25:44 DEBUG:superbasinscheme: writing
2019-09-12 14:25:44 INFO:akmc: Currently in state 0 with confidence 0.000000
2019-09-12 14:25:44 DEBUG:akmc: KMC finished in 0.000509023666382 seconds
2019-09-12 14:25:44 DEBUG:akmc: 0.00 KMC steps per second
2019-09-12 14:25:44 DEBUG:superbasinscheme: writing


Attachments are the script I used for my cluster, which uses lsf as the job manager. I submit job with the akmc-eon.lsf.

The queued_jobs.sh is:
#!/bin/sh
bjobs | awk '$1~/^[0-9]/ {print $1}'

The cancel_job.sh is:
#!/bin/sh
bkill $@

Best,
Jinfan Chen
Attachments
vasp.lsf.txt
(218 Bytes) Downloaded 2 times
runvasp.sh.txt
(107 Bytes) Downloaded 2 times
akmc-eon.lsf.txt
(117 Bytes) Downloaded 2 times
akmc.lsf.txt
(123 Bytes) Downloaded 2 times
submit_job.sh.txt
(53 Bytes) Downloaded 2 times

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