Difference between revisions of "ORCA Job Scripts"
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(Created page with "!/bin/bash #SBATCH --job-name=parallel_job # Job name #SBATCH --mail-type=END,FAIL # Mail events (NONE, BEGIN, END, FAIL, ALL) #SBATCH --mail-user=usename@ufl.e...") |
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| − | Disclaimer: Above slurm configuration is hypothetical. The user must customize | + | Disclaimer: Above slurm configuration is hypothetical. The user must customize it based on the size of the calculation, available resources etc. |
Revision as of 22:34, 31 March 2024
!/bin/bash
- SBATCH --job-name=parallel_job # Job name
- SBATCH --mail-type=END,FAIL # Mail events (NONE, BEGIN, END, FAIL, ALL)
- SBATCH --mail-user=usename@ufl.edu # Where to send mail
- SBATCH --nodes=1 # Run all processes on a single node
- SBATCH --ntasks=2 # Run on 2 processors
- SBATCH --ntasks-per-node=2 # Maximum number of tasks on each node
- SBATCH --mem-per-cpu=500mb # Memory per processor
- SBATCH --time=00:05:00 # Time limit hrs:min:sec
- SBATCH --output=parallel_%j.log # Standard output and error log
pwd; hostname; date
echo "Running orca test calculation on a with four CPU cores" echo "Date = $(date)" echo "Hostname = $(hostname -s)" echo "Working Directory = $(pwd)" echo "" echo "Number of Nodes Allocated = $SLURM_JOB_NUM_NODES" echo "Number of Tasks Allocated = $SLURM_NTASKS" echo "Number of Cores/Task Allocated = $SLURM_CPUS_PER_TASK" echo ""
module load gcc/12.2.0 openmpi/4.1.1 orca/5.0.1
which mpirun; echo $PATH; echo $LD_LIBRARY_PATH
srun --mpi=pmix_v3 /blue/ax/orca/504/orca ./Inputs/h2o-pal3.inp > h2o-pal12.out
date
Disclaimer: Above slurm configuration is hypothetical. The user must customize it based on the size of the calculation, available resources etc.