#!/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=tgmerlin7
#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