diff --git a/.gitea/workflows/q-e_gh_merlin7.yml b/.gitea/workflows/q-e_gh_merlin7.yml new file mode 100644 index 0000000..424fffa --- /dev/null +++ b/.gitea/workflows/q-e_gh_merlin7.yml @@ -0,0 +1,17 @@ +name: QE-GH Merlin7 Scheduler +run-name: QE-GH Merlin7 Scheduler +on: + workflow_dispatch: + schedule: + - cron: "0 1 * * *" + +jobs: + checkout: + runs-on: login001 + steps: + - name: Checkout + uses: actions/checkout@v4 + - name: Sbatch GH GPU script + run: | + chmod +x .gitea/workflows/sbatch/q-e_gh.sbatch + sbatch .gitea/workflows/sbatch/q-e_gh.sbatch diff --git a/.gitea/workflows/q-e_gpu_merlin7.yml b/.gitea/workflows/q-e_gpu_merlin7.yml index 2185d96..c121be4 100644 --- a/.gitea/workflows/q-e_gpu_merlin7.yml +++ b/.gitea/workflows/q-e_gpu_merlin7.yml @@ -1,9 +1,9 @@ -name: QE-CPU Merlin7 Scheduler -run-name: QE-CPU Merlin7 Scheduler +name: QE-GPU Merlin7 Scheduler +run-name: QE-GPU Merlin7 Scheduler on: workflow_dispatch: schedule: - - cron: "0 8 * * *" + - cron: "0 1 * * *" jobs: checkout: diff --git a/.gitea/workflows/sbatch/q-e_gh.sbatch b/.gitea/workflows/sbatch/q-e_gh.sbatch new file mode 100755 index 0000000..e4c407f --- /dev/null +++ b/.gitea/workflows/sbatch/q-e_gh.sbatch @@ -0,0 +1,26 @@ +#!/bin/bash +#SBATCH --job-name="qe-scheduled-GH-GPU" +#SBATCH --output=_scheduler-stdout.txt +#SBATCH --error=_scheduler-stderr.txt +#SBATCH --partition=gh-daily +#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 use Spack +module use unstable +module load nvhpc/24.11 openmpi/main-7zgw-GH200-gpu fftw/3.3.10-omp hdf5/1.14.5-zi5b nvpl-blas/0.3.0-omp nvpl-lapack/0.2.3.1-omp netlib-scalapack/2.2.0 cmake/3.30.5-f4b7 +git clone https://gitlab.com/QEF/q-e.git -b qe-7.4 +cd q-e +mkdir build +cd build +cmake -DQE_ENABLE_MPI:BOOL=ON -DQE_ENABLE_OPENMP:BOOL=ON -DQE_ENABLE_SCALAPACK:BOOL=ON -DQE_ENABLE_CUDA:BOOL=ON -DQE_ENABLE_MPI_GPU_AWARE:BOOL=ON -DQE_ENABLE_OPENACC:BOOL=ON -DCMAKE_C_COMPILER:STRING=mpicc -DCMAKE_Fortran_COMPILER:STRING=mpif90 -DQE_ENABLE_HDF5:BOOL=ON .. +make -j 16