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# ORCA
## Introduction
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## Serial Computation With ORCA
You can test a serial computation with this simple input file. Create a file called orca_serial.inp and fill it with the following ORCA commands:
You can test a serial computation with this simple input file.
Create a file called `orca_serial.inp` and paste into it the following ORCA commands:
```bash
! HF SVP
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*
```
Next, create a PBS submission file for Karolina cluster (interactive job can be used too):
Next, create a Slurm submission file for Karolina cluster (interactive job can be used too):
```bash
#!/bin/bash
#PBS -S /bin/bash
#PBS -N ORCA_SERIAL
#PBS -l select=1:ncpus=128
#PBS -q qexp
#PBS -A OPEN-0-0
#SBATCH --job-name=ORCA_SERIAL
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=128
#SBATCH --partition=qexp
#SBATCH --account=OPEN-0-0
ml ORCA/5.0.1-OpenMPI-4.1.1
orca orca_serial.inp
srun orca orca_serial.inp
```
Submit the job to the queue and wait before it ends. Then you can find an output log in your working directory:
Submit the job to the queue.
After the job ends, you can find an output log in your working directory:
```console
$qsub submit_serial.pbs
1417552.infra-pbs
sbatch submit_serial.slurm
1417552
$ll ORCA_SERIAL.*
-rw------- 1 user user 0 Aug 21 12:24 ORCA_SERIAL.e1417552
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## Running ORCA in Parallel
Your serial computation can be easily converted to parallel. Simply specify the number of parallel processes by the `%pal` directive. In this example, 4 nodes, 128 cores each are used.
Your serial computation can be easily converted to parallel.
Simply specify the number of parallel processes by the `%pal` directive.
In this example, 4 nodes, 128 cores each are used.
!!! warning
Do not use the `! PAL` directive as only PAL2 to PAL8 is recognized.
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*
```
You also need to edit the previously used PBS submission file. You have to specify number of nodes, cores and MPI-processes to run:
You also need to edit the previously used Slurm submission file.
You have to specify number of nodes, cores, and MPI-processes to run:
```bash
#!/bin/bash
#PBS -S /bin/bash
#PBS -N ORCA_PARALLEL
#PBS -l select=4:ncpus=128:mpiprocs=128
#PBS -q qexp
#PBS -A OPEN-0-0
#SBATCH --job-name=ORCA_PARALLEL
#SBATCH --nodes=4
#SBATCH --ntasks-per-node=128
#SBATCH --partition=qexp
#SBATCH --account=OPEN-0-0
ml ORCA/5.0.1-OpenMPI-4.1.1
orca orca_parallel.inp > output.out
srun orca orca_parallel.inp > output.out
```
!!! note
When running ORCA in parallel, ORCA should **NOT** be started with `mpirun` (e.g. `mpirun -np 4 orca`, etc.) like many MPI programs and **has to be called with a full pathname**.
When running ORCA in parallel, ORCA should **NOT** be started with `mpirun` (e.g. `mpirun -np 4 orca`, etc.)
like many MPI programs and **has to be called with a full pathname**.
Submit this job to the queue and see the output file.
```console
$qsub submit_parallel.pbs
1417598.infra-pbs
$srun submit_parallel.slurm
1417598
$ll ORCA_PARALLEL.*
-rw------- 1 user user 0 Aug 21 13:12 ORCA_PARALLEL.e1417598
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TOTAL RUN TIME: 0 days 0 hours 0 minutes 11 seconds 859 msec
```
You can see, that the program was running with 512 parallel MPI-processes. In version 5.0.1, only the following modules are parallelized:
You can see, that the program was running with 512 parallel MPI-processes.
In version 5.0.1, only the following modules are parallelized:
* ANOINT
* CASSCF / NEVPT2
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## Example Submission Script
The following script contains all of the necessary instructions to run an ORCA job, including copying of the files to and from /scratch to utilize the InfiniBand network:
The following script contains all of the necessary instructions to run an ORCA job,
including copying of the files to and from `/scratch` to utilize the InfiniBand network:
