• Home page: https://orcaforum.kofo.mpg.de
• Licenza: End User License Agreement (EULA) for the ORCA software
• 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:

Compilation details:

For example ORCA 4.2.1 was compiled with the GNU 7.3.0 tool chain and OpenMPI 3.1.4.

Environment modules:

Script slurm-orca-vrt.sh:

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=<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:

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

Script slurm-orca-cpu.sh:

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=<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:

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

Setting up ORCA