ORCA []

ORCA

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:

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:

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

ORCA parallel job

Execution of a ORCA parallel program

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