국립부경대학교 Computational Biophysics Lab.

#!/usr/bin/env bash

# Usage: ./condor.sh  your_job_name   ; set a unique job name

# Important commands (https://htcondor.org/)

#condor_status -compact       ; Check the cluster, Use with option -compact

#condor_q             ; Check the jobs runing on the queue

#condor_submit  job_script    ; Submit a job, See the bottom of this script

#condor_rm   job_ID       ; Stop(cancel) and remove a sumitted job

outfile=$1

subfile=$outfile.sub

# make sure your Env ($PATH for cuda,  conda activate your_env, etc.)

cat > $subfile << EOF

Executable            = gmx.sh

Log                   = $outfile.log

Error                 = $outfile.err

Output                = $outfile.out

# NFS

+IwdFlusNFSCache      = False

Should_transfer_files = no

GetEnv                = True

Requirements          = (machine == "node01.synapse") || (machine == "node02.synapse") || (machine == "node03.synapse") || (machine == "node04.synapse") || (machine == "node05.synapse")

# Prevent re-run

periodic_remove       = JobStatus == 1 && NumJobStarts > 0

# Email (Use your own email)

Notification          = Always

Notify_user           = your_email@address.com

Queue

EOF

condor_submit $subfile