From 373745331e7a9d4afc4d7bcf849e162e634866d3 Mon Sep 17 00:00:00 2001 From: germann_e Date: Thu, 15 May 2025 13:50:31 +0200 Subject: [PATCH] ADD: CPU sbatch script --- .gitea/workflows/q-e_cpu_merlin7.yml | 19 +++++-------------- .gitea/workflows/sbatch/q-e_cpu.sbatch | 26 ++++++++++++++++++++++++++ 2 files changed, 31 insertions(+), 14 deletions(-) create mode 100644 .gitea/workflows/sbatch/q-e_cpu.sbatch diff --git a/.gitea/workflows/q-e_cpu_merlin7.yml b/.gitea/workflows/q-e_cpu_merlin7.yml index 746711c..e2e1e7a 100644 --- a/.gitea/workflows/q-e_cpu_merlin7.yml +++ b/.gitea/workflows/q-e_cpu_merlin7.yml @@ -9,18 +9,9 @@ jobs: checkout: runs-on: login001 steps: - - name: Source Pmodules profile + - name: Checkout + uses: actions/checkout@v4 + - name: Sbatch CPU script run: | - 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 use Spack - module use unstable - module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u - git clone https://gitlab.com/QEF/q-e.git - cd q-e - mkdir build - cd build - cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON .. - make -j 16 + chmod +x .gitea/workflows/sbatch/q-e_cpu.sbatch + sbatch .gitea/workflows/sbatch/q-e_cpu.sbatch diff --git a/.gitea/workflows/sbatch/q-e_cpu.sbatch b/.gitea/workflows/sbatch/q-e_cpu.sbatch new file mode 100644 index 0000000..c2e3773 --- /dev/null +++ b/.gitea/workflows/sbatch/q-e_cpu.sbatch @@ -0,0 +1,26 @@ +#!/bin/bash +#SBATCH --job-name="qe-scheduled-CPU" +#SBATCH --output=_scheduler-stdout.txt +#SBATCH --error=_scheduler-stderr.txt +#SBATCH --partition=daily +#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 use Spack +module use unstable +module load gcc/12.3 openmpi/main-syah fftw/3.3.10.6-omp hdf5/1.14.5-t46c openblas/0.3.29-omp cmake/3.31.6-oe7u + +git clone https://gitlab.com/QEF/q-e.git +cd q-e +mkdir build +cd build +cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON .. +make -j 16