mx/MX_Pmodule
1
0
Fork 0
Code Issues 1 Pull Requests Actions Packages Projects Releases Wiki Activity

Add ORCA 5.0.3

Browse Source
This commit is contained in:
caubet_m
2022-06-09 16:40:25 +02:00
parent bbe44f711a
commit d4fddd3c1e
4 changed files with 100 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

55
MPI/orca/README.md Normal file
View File

@@ -0,0 +1,55 @@
# How To Install ORCA
## Download the proper ORCA version
Different ORCA version can be downloaded from https://orcaforum.kofo.mpg.de/app.php/dlext/
To download the software, one must be registered with a PSI account.
For Linux, two different packages are available:
1. ORCA with dynamically linked serial & parallel binaries linked against OpenMPI vX.Y.Z
2. ORCA with static serial & parallel binaries linked against OpenMPI vX.Y.Z
For the installation, we will choose the second option: **Static serial & parallel binaries linked against OpenMPI vX.Y.Z**.
## Steps
1. Download the required ORCA version packages (static serial & parallel binaries linked against OpenMPI vX.Y.Z)
2. ORCA must be used with a OpenMPI version, therefore, we need to create the proper structure for that module.
* In example, for `orca/5.0.3`, we will use it with `gcc/11.2.0 openmpi/4.1.3_slurm`.
* Therefore, we must create a directory as follows: `mkdir -p /opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/share`
3. Extract the contents of ORCA tar files to the corresponding directory in ` /opt/psi/MPI/orca/$version/openmpi/4.1.3_slurm/gcc/11.2.0`
4. Run the post-installation step
## Post-Installation step
1. Add the new version in the variants file, including `openmpi` dependencies:
```bash
(base) [caubet_m-adm@merlin-l-001 orca]# git diff files/variants.rhel7
orca/5.0.3 unstable gcc/11.2.0 openmpi/4.1.3_slurm
```
2. Update Module files:
```bash
(base) [caubet_m-adm@merlin-l-001: orca]# ./build 5.0.3 --system=merlin6 --update-modulefiles
orca/5.0.3: with gcc/11.2.0 openmpi/4.1.3_slurm building ...
Loading module: gcc/11.2.0
Loading module: openmpi/4.1.3_slurm
module load: unstable module has been loaded -- openmpi/4.1.3_slurm
orca/5.0.3: with gcc/11.2.0 openmpi/4.1.3_slurm already exists, not rebuilding ...
orca/5.0.3: installing modulefile '/opt/psi/MPI/modulefiles/gcc/11.2.0/openmpi/4.1.3_slurm/orca/5.0.3' ...
* * * * *
```
3. Add `.info` file
```bash
(base) [caubet_m-adm@merlin-l-001 orca]# cat /opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/.info
ORCA is only allowed to be used for PSI's own internal, non-commercial
scientific activities.
Each user (employees, contractors, students) must register on the ORCA
website (https://orcaforum.kofo.mpg.de/app.php/portal) with a PSI Email
address.
For further information, please read:
/opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/bin/EULA_ORCA_2021.pdf
```
3. Commit + push:
4. Request merge request from the provided URL