Difference between revisions of "ORCA Job Scripts"
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| + | The input file must contain the parallel configuration section. | ||
| + | %pal nprocs n | ||
| + | end | ||
| + | where n is the number of processors requested. The number of processors must match with the total number | ||
| + | of tasks requested in the slurm configuration. | ||
Orca on a single node, with multiple cores: | Orca on a single node, with multiple cores: | ||
=========================================== | =========================================== | ||
| + | !/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 tsks on a single node | ||
| + | #SBATCH --ntasks=2 # The total number of tasks | ||
| + | #SBATCH --cpus-per-task=1 # | ||
| + | #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/5.0.4 | ||
| + | which mpirun; echo $PATH; echo $LD_LIBRARY_PATH | ||
| + | export ORCA_DIR=/apps/gcc/12.2.0/openmpi/4.1.1/orca/5.0.4 | ||
| + | $ORCA_DIR/orca job.inp > job.ou | ||
| + | date | ||
| + | |||
| + | Orca on multiple nodes, with multiple cores: | ||
| + | =========================================== | ||
!/bin/bash | !/bin/bash | ||
#SBATCH --job-name=parallel_job # Job name | #SBATCH --job-name=parallel_job # Job name | ||
#SBATCH --mail-type=END,FAIL # Mail events (NONE, BEGIN, END, FAIL, ALL) | #SBATCH --mail-type=END,FAIL # Mail events (NONE, BEGIN, END, FAIL, ALL) | ||
#SBATCH --mail-user=usename@ufl.edu # Where to send mail | #SBATCH --mail-user=usename@ufl.edu # Where to send mail | ||
| − | #SBATCH --nodes= | + | #SBATCH --nodes=2 # The number of nodes |
| − | #SBATCH --ntasks= | + | #SBATCH --ntasks-per-node=8 # Maximum number of tasks on each node |
| − | #SBATCH -- | + | #SBATCH --cpus-per-task=1 # number of CPUs per task. |
#SBATCH --mem-per-cpu=500mb # Memory per processor | #SBATCH --mem-per-cpu=500mb # Memory per processor | ||
#SBATCH --time=00:05:00 # Time limit hrs:min:sec | #SBATCH --time=00:05:00 # Time limit hrs:min:sec | ||
| Line 34: | Line 70: | ||
date | date | ||
| − | Disclaimer: The above slurm | + | |
| + | Disclaimer: The above slurm configurations are hypothetical. The user must customize it based on the size of the calculation, available resources etc. | ||
Latest revision as of 15:11, 21 June 2024
The input file must contain the parallel configuration section. %pal nprocs n end where n is the number of processors requested. The number of processors must match with the total number of tasks requested in the slurm configuration.
Orca on a single node, with multiple cores: =========================================== !/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 tsks on a single node #SBATCH --ntasks=2 # The total number of tasks #SBATCH --cpus-per-task=1 # #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/5.0.4
which mpirun; echo $PATH; echo $LD_LIBRARY_PATH export ORCA_DIR=/apps/gcc/12.2.0/openmpi/4.1.1/orca/5.0.4 $ORCA_DIR/orca job.inp > job.ou date
Orca on multiple nodes, with multiple cores: =========================================== !/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=2 # The number of nodes #SBATCH --ntasks-per-node=8 # Maximum number of tasks on each node #SBATCH --cpus-per-task=1 # number of CPUs per task. #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/5.0.4
which mpirun; echo $PATH; echo $LD_LIBRARY_PATH export ORCA_DIR=/apps/gcc/12.2.0/openmpi/4.1.1/orca/5.0.4 $ORCA_DIR/orca job.inp > job.ou date
Disclaimer: The above slurm configurations are hypothetical. The user must customize it based on the size of the calculation, available resources etc.