Difference between revisions of "ORCA Job Scripts"

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  Input file must contain the parallel configuration section.  
+
  The input file must contain the parallel configuration section.  
 
   
 
   
 
   %pal nprocs n  
 
   %pal nprocs n  
 
   end
 
   end
 
   where n is the number of processors requested. The number of processors must match with the total number  
 
   where n is the number of processors requested. The number of processors must match with the total number  
   of tasks given in the slurm configuration.
+
   of tasks requested in the slurm configuration.
  
 
  Orca on a single node, with multiple cores:
 
  Orca on a single node, with multiple cores:

Revision as of 14:34, 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 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/5.0.4
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 configuration is hypothetical. The user must customize it based on the size of the calculation, available resources etc.