==== ORCA ====
* Home page: [[https://orcaforum.kofo.mpg.de]]
* Licenza: End User License Agreement (EULA) for the ORCA software
* {{ :calcoloscientifico:cluster:softwareapplicativo:orca4.0.x-eula.pdf |}}
* Richiesto da: prof.ssa Anna Painelli
* Data richiesta:
* Usato da: prof.ssa Anna Painelli
Several versions of ORCA are available:
^ ORCA ^
| 4.1.1 |
| 4.2.1 |
| 5.0.3 |
Compilation details:
^ ORCA ^ Compiler ^ MPI ^
| 4.1.1 | GNU 7.3.0 | OpenMPI 3.1.3 |
| 4.2.1 | GNU 7.3.0 | OpenMPI 3.1.4 |
| 5.0.3 | GNU 8.3.0 | OpenMPI 4.1.1 |
For example ORCA 4.2.1 was compiled with the GNU 7.3.0 tool chain and OpenMPI 3.1.4.
Environment modules:
^ ORCA ^ Prerequisites ^ Module ^
| 4.1.1 | gnu7/7.3.0 openmpi3/3.1.3 | 4.1.1 |
| 4.2.1 | gnu7/7.3.0 openmpi3/3.1.4 | 4.2.1 |
| 5.0.3 | gnu8/8.3.0 openmpi4/4.1.1 | 5.0.3 |
=== ORCA serial job ===
== Execution of a ORCA serial program ==
Script ''slurm-orca-vrt.sh'':
#!/bin/bash
#SBATCH --job-name=orca
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1
#SBATCH --mem=8G
#SBATCH --time=0-01:00:00
#SBATCH --partition=vrt
#SBATCH --qos=vrt
#SBATCH --account=
test -n "$SLURM_JOB_NAME" || exit
module load gnu7/7.3.0
module load openmpi3/3.1.4
module load orca/4.2.1
JOB_NAME="$SLURM_JOB_NAME"
JOB_ID="$SLURM_JOB_ID"
SUBMIT_DIR="$SLURM_SUBMIT_DIR"
WORKING_DIR="${SUBMIT_DIR}/${JOB_NAME}.d${JOB_ID}"
STORAGE_DIR="${SUBMIT_DIR}/${JOB_NAME}.d${JOB_ID}"
mkdir -p "$WORKING_DIR"
cp -p "${SUBMIT_DIR}/inputfile.inp" "$WORKING_DIR"
cd "$WORKING_DIR"
$(which orca) inputfile.inp
Input file ''inputfile.inp'':
! B3LYP def2-SVP Opt
# My first ORCA calculation
*xyz 0 1
O 0.000000000 0.000000000 0.000000000
H 0.000000000 0.759337000 0.596043000
H 0.000000000 -0.759337000 0.596043000
*
Submitting ''slurm-orca-vrt.sh'':
sbatch slurm-orca-vrt.sh
=== ORCA parallel job ===
== Execution of a ORCA parallel program ==
Script ''slurm-orca-cpu.sh'':
#!/bin/bash
#SBATCH --job-name=orca
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=16
#SBATCH --mem=16G
#SBATCH --time=0-01:00:00
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=
test -n "$SLURM_JOB_NAME" || exit
module load gnu7/7.3.0
module load openmpi3/3.1.4
module load orca/4.2.1
JOB_NAME="$SLURM_JOB_NAME"
JOB_ID="$SLURM_JOB_ID"
SUBMIT_DIR="$SLURM_SUBMIT_DIR"
WORKING_DIR="${SUBMIT_DIR}/${JOB_NAME}.d${JOB_ID}"
STORAGE_DIR="${SUBMIT_DIR}/${JOB_NAME}.d${JOB_ID}"
mkdir -p "$WORKING_DIR"
sed -r -e "s/PAL[0-9]+/PAL${SLURM_NTASKS}/" "${SUBMIT_DIR}/par-inp.inp" > "$WORKING_DIR/par-inp.inp"
cd "$WORKING_DIR"
$(which orca) par-inp.inp
Input file ''par-inp.inp'':
! B3LYP def2-SVP Opt PAL4
# My first ORCA calculation
*xyz 0 1
O 0.000000000 0.000000000 0.000000000
H 0.000000000 0.759337000 0.596043000
H 0.000000000 -0.759337000 0.596043000
*
Submitting ''slurm-orca-cpu.sh'':
sbatch slurm-orca-cpu.sh
[[https://sites.google.com/site/orcainputlibrary/setting-up-orca|Setting up ORCA]]