MX_Pmodule/MPI/orca

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:

   (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:

   (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

   (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
   

4. Commit + push:

   (base) [caubet_m-adm@merlin-l-001 orca]# git add build modulefile variants/variants.merlin6 README.md
   (base) [caubet_m-adm@merlin-l-001 orca]# git commit -m "Add ORCA 5.0.3"
   [orca d4fddd3] Add ORCA 5.0.3
    4 files changed, 100 insertions(+)
    create mode 100644 MPI/orca/README.md
    create mode 100755 MPI/orca/build
    create mode 100644 MPI/orca/modulefile
    create mode 100644 MPI/orca/variants/variants.merlin6
   
   (base) [caubet_m-adm@merlin-l-001 orca]# git push --set-upstream origin orca
   Counting objects: 11, done.
   Delta compression using up to 88 threads.
   Compressing objects: 100% (8/8), done.
   Writing objects: 100% (9/9), 2.31 KiB | 0 bytes/s, done.
   Total 9 (delta 2), reused 0 (delta 0)
   remote: 
   remote: To create a merge request for orca, visit:
   remote:   https://gitlab.psi.ch/Pmodules/buildblocks/-/merge_requests/new?merge_request%5Bsource_branch%5D=orca
   remote: 
   To https://gitlab.psi.ch/Pmodules/buildblocks.git
    * [new branch]      orca -> orca
   Branch orca set up to track remote branch orca from origin.
   

5. Request merge request from the provided URL