ORCA []

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==== 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'':

<code bash 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
</code>

Input file ''inputfile.inp'':

<code text 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
*
</code>

Submitting ''slurm-orca-vrt.sh'':

<code>
sbatch slurm-orca-vrt.sh
</code>

=== ORCA parallel job ===

== Execution of a ORCA parallel program ==

Script ''slurm-orca-cpu.sh'':

<code bash 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
</code>

Input file ''par-inp.inp'':

<code text 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
*
</code>

Submitting ''slurm-orca-cpu.sh'':

<code>
sbatch slurm-orca-cpu.sh
</code>

[[https://sites.google.com/site/orcainputlibrary/setting-up-orca|Setting up ORCA]]
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