Applications/Orca

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 and 4.1.0
• Module names : orca/3.0.0, orca/3.0.0, orca/4.0.0, orca/4.0.1, and orca/4.1.0/openmpi212 and openmpi313

• License: Free for academic use

Note : orca versions >4.0.0 requires openMPI version 2 or 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/openmpi212 and openmpi313
• module add orca/4.1.1/openmpi313

Usage Examples

Batch Submission

#!/bin/bash

#SBATCH -J orca_Zr-L1
#SBATCH -N 1
#SBATCH --ntasks-per-node 14
#SBATCH -o %N.%j.%a.out
#SBATCH -e %N.%j.%a.err
#SBATCH -p compute
#SBATCH --exclusive
#SBATCH --time=12:00:00

echo $SLURM_JOB_NODELIST

module purge
module add orca/3.0.3
module add openmpi/gcc/1.10.2

export I_MPI_FABRICS=shm:tmi
export I_MPI_FALLBACK=no

module list

mpirun --version

ORCA=/trinity/clustervision/CentOS/7/apps/orca/3.0.3/orca
export OMP_NUM_THREADS=14

#CHANGE HERE FOR INPUT FILE (.inp)
inpfile=Zr-amine-cyclam-3-Ligand.inp
#test out
outfile=(${inpfile//inp/out})
echo writing output into : $outfile

SCRATCH=/tmp/$USER/$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 $?

cd $SCRATCH

$ORCA   $inpfile > $SLURM_SUBMIT_DIR/$outfile

echo calculation finished - copying files back to home directory

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 189522

Orca version 4.0.0 requires openMPI version 2 ( e.g. module add openmpi/2.0.2/gcc-5.2.0 )

Further Information

• https://orcaforum.cec.mpg.de/