Applications/Orca
From HPC
Contents
Application Details
- Description : CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems.
- Versions : 3.0.0, 3.0.0, 4.0.0, 4.0.1, 4.1.0 and 4.1.1
- Module names : orca/3.0.0, orca/3.0.0, orca/4.0.0, orca/4.0.1, orca/4.1.0/openmpi313 and 4.1.1/openmpi313
- License: Free for academic use
Note : orca versions >4.0.0 requires openMPI 3
Modules Available
- module add orca/3.0.0
- module add orca/3.0.3
- module add orca/4.0.0
- module add orca/4.0.1
- module add orca/4.1.0/openmpi313
- module add orca/4.1.1/openmpi313
Usage Examples
Batch Submission
#!/bin/bash
#SBATCH -J orc_4N
#SBATCH -N 1
#SBATCH --ntasks-per-node 28
#SBATCH -o %N.%j.%a.out
#SBATCH -e %N.%j.%a.err
#SBATCH -p compute
#SBATCH --exclusive
echo $SLURM_JOB_NODELIST
module purge
module load orca/4.0.1
export I_MPI_FABRICS=shm:tmi
export I_MPI_FALLBACK=no
module list
mpirun --version
export ORCA=`which orca`
export OMP_NUM_THREADS=2
echo "Using ORCA located at " $ORCA
#CHANGE HERE FOR INPUT FILE (.inp)
inpfile=py-lpno-pccsd-freq.inp
#test out
outfile=(${inpfile//inp/out})
echo writing output into : $outfile
SCRATCH=/local/$USER/$SLURM_JOB_ID
echo Creating temp dir $SCRATCH
mkdir -p $SCRATCH || exit $?
echo Coping files. srun cp is equivalent to loop over each node + scp
cp -r $SLURM_SUBMIT_DIR/$inpfile $SCRATCH || exit $?
#cp -r $SLURM_SUBMIT_DIR/oh-pi-p-b3lyp-freq.hess $SCRATCH || exit $?
cd $SCRATCH
$ORCA $inpfile > $SLURM_SUBMIT_DIR/$outfile
echo calculation finished - copying files back to home directory
cp $SCRATCH/* $SLURM_SUBMIT_DIR
cp $SCRATCH/*.gbw $SLURM_SUBMIT_DIR
cp $SCRATCH/*.hess $SLURM_SUBMIT_DIR
cp $SCRATCH/*.trj $SLURM_SUBMIT_DIR
cp $SCRATCH/*.xyz* $SLURM_SUBMIT_DIR
echo calculation finished - removing scratch dir
rm -rf $SCRATCH
[username@login01 ~]$ sbatch orca-test.job Submitted batch job 2189522
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Orca version 4.0.0 requires openMPI version 3 (openmpi3) |