From fc8d405a5b2fea7d9843caa32262c66b09a993c9 Mon Sep 17 00:00:00 2001 From: germann_e Date: Fri, 7 Nov 2025 16:07:36 +0100 Subject: [PATCH] ADD: cp2k workflows --- .gitea/workflows/cp2k_cpu_merlin7.yml | 17 ++++++++++++++++ .gitea/workflows/cp2k_gh_merlin7.yml | 17 ++++++++++++++++ .gitea/workflows/cp2k_gpu_merlin7.yml | 17 ++++++++++++++++ .gitea/workflows/sbatch/cp2k_cpu.sbatch | 26 ++++++++++++++++++++++++ .gitea/workflows/sbatch/cp2k_gh.sbatch | 27 +++++++++++++++++++++++++ .gitea/workflows/sbatch/cp2k_gpu.sbatch | 27 +++++++++++++++++++++++++ 6 files changed, 131 insertions(+) create mode 100644 .gitea/workflows/cp2k_cpu_merlin7.yml create mode 100644 .gitea/workflows/cp2k_gh_merlin7.yml create mode 100644 .gitea/workflows/cp2k_gpu_merlin7.yml create mode 100644 .gitea/workflows/sbatch/cp2k_cpu.sbatch create mode 100644 .gitea/workflows/sbatch/cp2k_gh.sbatch create mode 100644 .gitea/workflows/sbatch/cp2k_gpu.sbatch diff --git a/.gitea/workflows/cp2k_cpu_merlin7.yml b/.gitea/workflows/cp2k_cpu_merlin7.yml new file mode 100644 index 0000000..84d5f8d --- /dev/null +++ b/.gitea/workflows/cp2k_cpu_merlin7.yml @@ -0,0 +1,17 @@ +name: CP2K Merlin7 Scheduler +run-name: CP2K Merlin7 Scheduler +on: + workflow_dispatch: + schedule: + - cron: "0 1 * * *" + +jobs: + checkout: + runs-on: merlin7 + steps: + - name: Checkout + uses: actions/checkout@v4 + - name: Sbatch CPU script + run: | + chmod +x .gitea/workflows/sbatch/cp2k_cpu.sbatch + sbatch .gitea/workflows/sbatch/cp2k_cpu.sbatch diff --git a/.gitea/workflows/cp2k_gh_merlin7.yml b/.gitea/workflows/cp2k_gh_merlin7.yml new file mode 100644 index 0000000..4ee4d32 --- /dev/null +++ b/.gitea/workflows/cp2k_gh_merlin7.yml @@ -0,0 +1,17 @@ +name: CP2K Merlin7 Scheduler +run-name: CP2K Merlin7 Scheduler +on: + workflow_dispatch: + schedule: + - cron: "0 1 * * *" + +jobs: + checkout: + runs-on: merlin7 + steps: + - name: Checkout + uses: actions/checkout@v4 + - name: Sbatch GH script + run: | + chmod +x .gitea/workflows/sbatch/cp2k_gh.sbatch + sbatch .gitea/workflows/sbatch/cp2k_gh.sbatch diff --git a/.gitea/workflows/cp2k_gpu_merlin7.yml b/.gitea/workflows/cp2k_gpu_merlin7.yml new file mode 100644 index 0000000..92355ca --- /dev/null +++ b/.gitea/workflows/cp2k_gpu_merlin7.yml @@ -0,0 +1,17 @@ +name: CP2K Merlin7 Scheduler +run-name: CP2K Merlin7 Scheduler +on: + workflow_dispatch: + schedule: + - cron: "0 1 * * *" + +jobs: + checkout: + runs-on: merlin7 + steps: + - name: Checkout + uses: actions/checkout@v4 + - name: Sbatch GPU script + run: | + chmod +x .gitea/workflows/sbatch/cp2k_gpu.sbatch + sbatch .gitea/workflows/sbatch/cp2k_gpu.sbatch diff --git a/.gitea/workflows/sbatch/cp2k_cpu.sbatch b/.gitea/workflows/sbatch/cp2k_cpu.sbatch new file mode 100644 index 0000000..9ee631b --- /dev/null +++ b/.gitea/workflows/sbatch/cp2k_cpu.sbatch @@ -0,0 +1,26 @@ +#!/bin/bash +#SBATCH --job-name="cp2k-scheduled-CPU" +#SBATCH --output=_scheduler-stdout.txt +#SBATCH --error=_scheduler-stderr.txt +#SBATCH --partition=hourly +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=16 +#SBATCH --time=01:00:00 +#SBATCH --cluster=merlin7 +#SBATCH --wait + +export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem +export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem +PMODULES_VERSION='2.0.0.2' +source /opt/psi/config/profile.bash + +module purge +module use Spack unstable +module load gcc/12.3 openmpi/5.0.8-hgej dbcsr/2.8.0-4yld-omp openblas/0.3.30-gye6-omp netlib-scalapack/2.2.2-2trj libxsmm/1.17-hwwi libxc/7.0.0-mibp libint/2.11.1-nxhl hdf5/1.14.6-tgzo fftw/3.3.10-t7bo-omp py-fypp/3.1-bteo sirius/7.8.0-uh3i-omp cmake/3.31.6-2ajs ninja/1.12.1-afxy + +git clone https://github.com/cp2k/cp2k.git +cd cp2k + +mkdir build && cd build +CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SPGLIB=ON -DCP2K_USE_HDF5=ON -DCP2K_USE_FFTW3=ON .. +ninja -j 16 diff --git a/.gitea/workflows/sbatch/cp2k_gh.sbatch b/.gitea/workflows/sbatch/cp2k_gh.sbatch new file mode 100644 index 0000000..03bc7ac --- /dev/null +++ b/.gitea/workflows/sbatch/cp2k_gh.sbatch @@ -0,0 +1,27 @@ +#!/bin/bash +#SBATCH --job-name="qe-scheduled-GH-GPU" +#SBATCH --output=_scheduler-stdout.txt +#SBATCH --error=_scheduler-stderr.txt +#SBATCH --partition=gh-hourly +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=16 +#SBATCH --time=01:00:00 +#SBATCH --cluster=gmerlin7 +#SBATCH --gpus=1 +#SBATCH --wait + +export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem +export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem +PMODULES_VERSION='2.0.0.2' +source /opt/psi/config/profile.bash + +module purge +module use Spack unstable +module load gcc/12.3 openmpi/5.0.8-v4cd-GH200-gpu dbcsr/2.8.0-lzj6-GH200-gpu-omp fftw/3.3.10-ajlu-omp hdf5/1.14.6-62wt libint/2.11.1-dpqq libxc/7.0.0-ojgl netlib-scalapack/2.2.2-k7uz openblas/0.3.30-rv46-omp py-fypp/3.1-j4yw py-numpy/2.3.2-yoqr python/3.13.5-xbg5 cmake/3.31.8-2jne ninja/1.13.0-xn4a + +git clone https://github.com/cp2k/cp2k.git +cd cp2k + +mkdir build && cd build +CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=90 .. +ninja -j 16 diff --git a/.gitea/workflows/sbatch/cp2k_gpu.sbatch b/.gitea/workflows/sbatch/cp2k_gpu.sbatch new file mode 100644 index 0000000..7a70c1d --- /dev/null +++ b/.gitea/workflows/sbatch/cp2k_gpu.sbatch @@ -0,0 +1,27 @@ +#!/bin/bash +#SBATCH --job-name="qe-scheduled-A100-GPU" +#SBATCH --output=_scheduler-stdout.txt +#SBATCH --error=_scheduler-stderr.txt +#SBATCH --partition=a100-hourly +#SBATCH --nodes=1 +#SBATCH --ntasks-per-node=16 +#SBATCH --time=01:00:00 +#SBATCH --cluster=gmerlin7 +#SBATCH --gpus=1 +#SBATCH --wait + +export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem +export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem +PMODULES_VERSION='2.0.0.2' +source /opt/psi/config/profile.bash + +module purge +module use Spack unstable +module load gcc/12.3 openmpi/5.0.8-5tb3-A100-gpu dbcsr/2.8.0-xcn2-A100-gpu-omp fftw/3.3.10-v4mq-omp libint/2.11.1-3lxv libxc/7.0.0-u556 netlib-scalapack/2.2.2-enjp openblas/0.3.30-ynou-omp py-fypp/3.1-z25p py-numpy/2.3.2-45ay python/3.13.5-qivs cmake/3.31.6-2ajs ninja/1.12.1-afxy + +git clone https://github.com/cp2k/cp2k.git +cd cp2k + +mkdir build && cd build +CC=mpicc CXX=mpic++ FC=mpifort cmake -GNinja -DCMAKE_CUDA_HOST_COMPILER=mpicc -DCP2K_USE_LIBXC=ON -DCP2K_USE_LIBINT2=ON -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=80 -DCP2K_USE_FFTW3=ON .. +ninja -j 16