80 lines
3.6 KiB
Markdown
80 lines
3.6 KiB
Markdown
# How To Install ORCA
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## Download the proper ORCA version
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Different ORCA version can be downloaded from https://orcaforum.kofo.mpg.de/app.php/dlext/
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To download the software, one must be registered with a PSI account.
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For Linux, two different packages are available:
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1. ORCA with dynamically linked serial & parallel binaries linked against OpenMPI vX.Y.Z
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2. ORCA with static serial & parallel binaries linked against OpenMPI vX.Y.Z
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For the installation, we will choose the second option: **Static serial & parallel binaries linked against OpenMPI vX.Y.Z**.
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## Steps
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1. Download the required ORCA version packages (static serial & parallel binaries linked against OpenMPI vX.Y.Z)
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2. ORCA must be used with a OpenMPI version, therefore, we need to create the proper structure for that module.
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* In example, for `orca/5.0.3`, we will use it with `gcc/11.2.0 openmpi/4.1.3_slurm`.
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* 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`
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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`
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4. Run the post-installation step
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## Post-Installation step
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1. Add the new version in the variants file, including `openmpi` dependencies:
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```bash
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(base) [caubet_m-adm@merlin-l-001 orca]# git diff files/variants.rhel7
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orca/5.0.3 unstable gcc/11.2.0 openmpi/4.1.3_slurm
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```
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2. Update Module files:
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```bash
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(base) [caubet_m-adm@merlin-l-001: orca]# ./build 5.0.3 --system=merlin6 --update-modulefiles
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orca/5.0.3: with gcc/11.2.0 openmpi/4.1.3_slurm building ...
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Loading module: gcc/11.2.0
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Loading module: openmpi/4.1.3_slurm
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module load: unstable module has been loaded -- openmpi/4.1.3_slurm
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orca/5.0.3: with gcc/11.2.0 openmpi/4.1.3_slurm already exists, not rebuilding ...
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orca/5.0.3: installing modulefile '/opt/psi/MPI/modulefiles/gcc/11.2.0/openmpi/4.1.3_slurm/orca/5.0.3' ...
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* * * * *
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```
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3. Add `.info` file
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```bash
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(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
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ORCA is only allowed to be used for PSI's own internal, non-commercial
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scientific activities.
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Each user (employees, contractors, students) must register on the ORCA
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website (https://orcaforum.kofo.mpg.de/app.php/portal) with a PSI Email
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address.
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For further information, please read:
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/opt/psi/MPI/orca/5.0.3/openmpi/4.1.3_slurm/gcc/11.2.0/bin/EULA_ORCA_2021.pdf
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```
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3. Commit + push:
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```bash
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(base) [caubet_m-adm@merlin-l-001 orca]# git add build modulefile variants/variants.merlin6 README.md
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(base) [caubet_m-adm@merlin-l-001 orca]# git commit -m "Add ORCA 5.0.3"
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[orca d4fddd3] Add ORCA 5.0.3
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4 files changed, 100 insertions(+)
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create mode 100644 MPI/orca/README.md
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create mode 100755 MPI/orca/build
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create mode 100644 MPI/orca/modulefile
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create mode 100644 MPI/orca/variants/variants.merlin6
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(base) [caubet_m-adm@merlin-l-001 orca]# git push --set-upstream origin orca
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Counting objects: 11, done.
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Delta compression using up to 88 threads.
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Compressing objects: 100% (8/8), done.
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Writing objects: 100% (9/9), 2.31 KiB | 0 bytes/s, done.
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Total 9 (delta 2), reused 0 (delta 0)
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remote:
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remote: To create a merge request for orca, visit:
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remote: https://gitlab.psi.ch/Pmodules/buildblocks/-/merge_requests/new?merge_request%5Bsource_branch%5D=orca
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remote:
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To https://gitlab.psi.ch/Pmodules/buildblocks.git
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* [new branch] orca -> orca
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Branch orca set up to track remote branch orca from origin.
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```
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4. Request merge request from the provided URL
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