Difference between revisions of "Applications/Orca"
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== Application Details == | == 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. | + | * 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 : | + | * Versions : 4.0.0, 4.0.1, 4.1.0, 4.1.1, 4.1.2, 4.2.0 and 4.2.1 |
| − | * Module names : orca/ | + | * Module names : orca/4.0.0, orca/4.0.1, orca/4.1.0/openmpi213, orca,4.1.0/openmpi313, orca/4.1.1, orca/4.1.2, orca/4.2.0 and orca/4.2.1, orca/5.0.2 |
* License: Free for academic use | * License: Free for academic use | ||
| Line 13: | Line 13: | ||
== Modules Available == | == Modules Available == | ||
| − | |||
| − | |||
* module add orca/4.0.0 | * module add orca/4.0.0 | ||
* module add orca/4.0.1 | * module add orca/4.0.1 | ||
| + | * module add orca/4.1.0/openmpi213 | ||
* module add orca/4.1.0/openmpi313 | * module add orca/4.1.0/openmpi313 | ||
| − | * module add orca/4.1.1/ | + | * module add orca/4.1.1 |
| − | * module add orca/4.1.2 | + | * module add orca/4.1.2 |
| + | * module add orca/4.2.0 | ||
| + | * module add orca/4.2.1 | ||
| + | * module add orca/5.0.2 | ||
| + | |||
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module purge | module purge | ||
| − | module load orca/ | + | module load orca/5.0.2 |
export I_MPI_FABRICS=shm:tmi | export I_MPI_FABRICS=shm:tmi | ||
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<pre style="background-color: black; color: white; border: 2px solid black; font-family: monospace, sans-serif;"> | <pre style="background-color: black; color: white; border: 2px solid black; font-family: monospace, sans-serif;"> | ||
[username@login01 ~]$ sbatch orca-test.job | [username@login01 ~]$ sbatch orca-test.job | ||
| − | Submitted batch job | + | Submitted batch job 3189522 |
</pre> | </pre> | ||
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* [https://orcaforum.kofo.mpg.de/index.php https://orcaforum.kofo.mpg.de/index.php] | * [https://orcaforum.kofo.mpg.de/index.php https://orcaforum.kofo.mpg.de/index.php] | ||
| − | + | {{Modulepagenav}} | |
| − | |||
Latest revision as of 10:54, 16 November 2022
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 : 4.0.0, 4.0.1, 4.1.0, 4.1.1, 4.1.2, 4.2.0 and 4.2.1
- Module names : orca/4.0.0, orca/4.0.1, orca/4.1.0/openmpi213, orca,4.1.0/openmpi313, orca/4.1.1, orca/4.1.2, orca/4.2.0 and orca/4.2.1, orca/5.0.2
- License: Free for academic use
Note : orca versions >4.0.0 requires openMPI 3
Modules Available
- module add orca/4.0.0
- module add orca/4.0.1
- module add orca/4.1.0/openmpi213
- module add orca/4.1.0/openmpi313
- module add orca/4.1.1
- module add orca/4.1.2
- module add orca/4.2.0
- module add orca/4.2.1
- module add orca/5.0.2
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/5.0.2
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 3189522
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Orca version 4.0.0 requires openMPI version 3 (openmpi3) |