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@@ -3,7 +3,7 @@ name: Build and deploy documentation
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on:
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on:
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push:
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push:
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branches:
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branches:
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- main
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- master
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workflow_dispatch:
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workflow_dispatch:
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jobs:
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jobs:
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build-and-deploy-docs:
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build-and-deploy-docs:
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@@ -32,7 +32,9 @@ oversubscription, will be arbitrated by a panel within CSD.
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### Instructions for filling out the 2026 survey
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### Instructions for filling out the 2026 survey
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* We have a budget of 100 kCHF for 2026, which translates to 435'000 multicore node hours or 35'600 node hours on the GPU Grace Hopper nodes. The minimum allocation is 10'000 node hours for multicore projects, an average project allocation would amount to 30'000 node hours
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* We have a budget of 100 kCHF for 2026, which translates to 435'000 multicore node hours or 35'600 node hours on the GPU Grace Hopper nodes.
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* multicore projects: The minimum allocation is 10'000 node hours, an average project allocation amounts to 30'000 node hours
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* GPU projects: The minimum allocation is 800 node hours, an average project allocation is 2000 node hours.
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* You need to specify the total resource request for your project in node hours, and how you would like to split the resources over the 4 quarters. For the allocations per quarter year, please enter the number in percent (e.g. 25%, 25%, 25%, 25%). If you indicate nothing, a 25% per quarter will be assumed.
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* You need to specify the total resource request for your project in node hours, and how you would like to split the resources over the 4 quarters. For the allocations per quarter year, please enter the number in percent (e.g. 25%, 25%, 25%, 25%). If you indicate nothing, a 25% per quarter will be assumed.
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* We currently have a total of 65 TB of storage for all projects. Additional storage
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* We currently have a total of 65 TB of storage for all projects. Additional storage
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can be obtained, but large storage assignments are not in scope for these projects.
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can be obtained, but large storage assignments are not in scope for these projects.
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@@ -11,6 +11,7 @@ It is primarily designed for biochemical molecules like proteins, lipids and nuc
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GROMACS is a joint effort, with contributions from developers around the world: users agree to acknowledge use of GROMACS in any reports or publications of results obtained with the Software (see GROMACS Homepage for details).
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GROMACS is a joint effort, with contributions from developers around the world: users agree to acknowledge use of GROMACS in any reports or publications of results obtained with the Software (see GROMACS Homepage for details).
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## How to run on Merlin7
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## How to run on Merlin7
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## 2025.2
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### CPU nodes
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### CPU nodes
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```bash
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```bash
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module use Spack unstable
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module use Spack unstable
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@@ -26,6 +27,22 @@ module load gcc/12.3 openmpi/5.0.7-3vzj-A100-gpu gromacs/2025.2-vbj4-A100-gpu-om
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module use Spack unstable
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.7-blxc-GH200-gpu gromacs/2025.2-cjnq-GH200-gpu-omp
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module load gcc/12.3 openmpi/5.0.7-blxc-GH200-gpu gromacs/2025.2-cjnq-GH200-gpu-omp
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```
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```
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## 2025.3
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### CPU nodes
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```bash
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.9-n4yf-A100-gpu gromacs/2025.3-6ken-omp
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```
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### A100 nodes
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```bash
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.9-xqhy-A100-gpu gromacs/2025.3-ohlj-A100-gpu-omp
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```
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### GH nodes
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```bash
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.9-inxi-GH200-gpu gromacs/2025.3-yqlu-GH200-gpu-omp
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```
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### SBATCH CPU, 4 MPI ranks, 16 OMP threads
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### SBATCH CPU, 4 MPI ranks, 16 OMP threads
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```bash
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```bash
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@@ -13,8 +13,7 @@ GNU GPLv3
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[](https://gitea.psi.ch/HPCE/spack-psi)
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[](https://gitea.psi.ch/HPCE/spack-psi)
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```bash
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```bash
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module use Spack unstable
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module use Spack unstable
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module load gcc/13.2.0 openmpi/4.1.6-57rc-A100-gpu
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module load gcc/13.2.0 openmpi/5.0.7-dnpr-A100-gpu boost/1.82.0-lgrt fftw/3.3.10.6-zv2b-omp googletest/1.14.0-msmu h5hut/2.0.0rc7-zy7s openblas/0.3.29-zkwb cmake/3.31.6-ufy7
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module load boost/1.82.0-e7gp fftw/3.3.10 gnutls/3.8.3 googletest/1.14.0 gsl/2.8 h5hut/2.0.0rc7 openblas/0.3.26-omp cmake/3.31.6-oe7u
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cd <path to IPPL source directory>
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cd <path to IPPL source directory>
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mkdir build_gpu
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mkdir build_gpu
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@@ -33,7 +33,7 @@ module purge
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module use Spack unstable
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module use Spack unstable
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module load gcc/13.2.0 openmpi/5.0.7-dnpr-A100-gpu
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module load gcc/13.2.0 openmpi/5.0.7-dnpr-A100-gpu
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module load boost/1.82.0-lgrt fftw/3.3.10.6-zv2b-omp gnutls/3.8.9-mcdr googletest/1.14.0-msmu gsl/2.7.1-hxwy h5hut/2.0.0rc7-zy7s openblas/0.3.29-zkwb cmake/3.31.6-oe7u
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module load boost/1.82.0-lgrt fftw/3.3.10.6-zv2b-omp gnutls/3.8.9-mcdr googletest/1.14.0-msmu gsl/2.7.1-hxwy h5hut/2.0.0rc7-zy7s openblas/0.3.29-zkwb cmake/3.31.6-oe7u
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git clone https://gitlab.psi.ch/OPAL/opal-x/src.git opal-x
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git clone https://github.com/OPALX-project/OPALX.git opal-x
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cd opal-x
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cd opal-x
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./gen_OPALrevision
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./gen_OPALrevision
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@@ -56,7 +56,7 @@ module use Spack unstable
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module load gcc/13.2.0 openmpi/5.0.7-z3y6-GH200-gpu
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module load gcc/13.2.0 openmpi/5.0.7-z3y6-GH200-gpu
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module load boost/1.82.0-znbt fftw/3.3.10-jctz gnutls/3.8.9-rtrg googletest/1.15.2-odox gsl/2.7.1-j2dk h5hut/2.0.0rc7-k63k openblas/0.3.29-d3m2 cmake/3.31.4-u2nm
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module load boost/1.82.0-znbt fftw/3.3.10-jctz gnutls/3.8.9-rtrg googletest/1.15.2-odox gsl/2.7.1-j2dk h5hut/2.0.0rc7-k63k openblas/0.3.29-d3m2 cmake/3.31.4-u2nm
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git clone https://gitlab.psi.ch/OPAL/opal-x/src.git opal-x
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git clone https://github.com/OPALX-project/OPALX.git opal-x
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cd opal-x
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cd opal-x
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./gen_OPALrevision
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./gen_OPALrevision
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mkdir build_gh
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mkdir build_gh
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@@ -13,6 +13,20 @@ Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electr
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Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Scientific work done using Quantum ESPRESSO should contain an explicit acknowledgment and reference to the main papers (see Quantum Espresso Homepage for the details).
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Quantum ESPRESSO is an open initiative, in collaboration with many groups world-wide, coordinated by the Quantum ESPRESSO Foundation. Scientific work done using Quantum ESPRESSO should contain an explicit acknowledgment and reference to the main papers (see Quantum Espresso Homepage for the details).
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## How to run on Merlin7
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## How to run on Merlin7
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### 7.5
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### CPU nodes
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```bash
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module purge
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module use Spack unstable
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module load gcc/12.3 openmpi/5.0.9-xqhy-A100-gpu quantum-espresso/7.5-zfwh-omp
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```
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### GH nodes
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```bash
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module purge
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module use Spack unstable
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module load nvhpc/25.7 openmpi/4.1.8-l3jj-GH200-gpu quantum-espresso/7.5-2ysd-gpu-omp
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```
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### 7.4.1
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### A100 nodes
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### A100 nodes
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```bash
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```bash
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module purge
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module purge
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@@ -3,20 +3,25 @@ date:
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created: 2026-01-12
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created: 2026-01-12
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tags:
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tags:
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- getting_started
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- getting_started
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- draft
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---
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---
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# New User Documentation Site
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# New User Documentation Site
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Starting in 2026, we are changing the design of the user documentation website.
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Starting in 2026, we are changing the design of the user documentation website.
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Previously we had used the [documentation
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Previously we had used the theme [Documentation for
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theme](https://github.com/tomjoht/documentation-theme-jekyll) together with the
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Jekyll](https://github.com/tomjoht/documentation-theme-jekyll) together with
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[Jykell SSG](https://jekyllrb.com/), but have now switch to the more modern
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the [Jykell SSG](https://jekyllrb.com/), but have now switch to the more modern
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[Material for MkDocs](https://squidfunk.github.io/mkdocs-material/) theme and
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[Material for MkDocs](https://squidfunk.github.io/mkdocs-material/) theme and
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SSG engine. This comes with a few improvements:
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SSG engine. This comes with a few improvements:
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* searching is more complete and provides better results
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* searching is more complete and provides better results
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* theme related improvements (day-night coloring, page layout, content formatting)
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* theme related improvements (day-night coloring, page layout, content formatting)
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* edits for pages can be submitted via the *Edit* (this will direct you to the Gitea repository which hosts the documentation)
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* edits for pages can be submitted via the *Edit* button (taking you to the
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Gitea editor and letting you submit a pull request)
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TBD
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With the latter new feature, we encourage our users to point out any issues they
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find with the documentation. Contributation are very welcome and will help in
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ensuring that the documentation is kept up-to-date.
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Notice also that we now have a dedicated [Support](../../support/index.md) page,
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making it easier to find and use our different contact options.
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@@ -9,10 +9,10 @@
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There are several channels you can use to get support:
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There are several channels you can use to get support:
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* the **preferred** choice is to submit a ticket with [PSI Service Now](https://psi.service-now.com/psisp), alternatively
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* the **preferred** choice is to submit a ticket with [PSI Service Now](https://psi.service-now.com/psisp), alternatively
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* you can also us our [user mailing list](#merlin-user-mailing-list), or lastly
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* you can also us our [user mailing list](#merlin-user-mailing-list), or
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* you can email the Admins directly <merlin-admins@lists.psi.ch>
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* you can email the Admins directly <merlin-admins@lists.psi.ch>
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!!! info
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??? info
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Basic contact information is also displayed on every shell login to the
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Basic contact information is also displayed on every shell login to the
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system using the *Message of the Day* mechanism.
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system using the *Message of the Day* mechanism.
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Reference in New Issue
Block a user