#!/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-r5lz-A100-gpu dbcsr/2.8.0-3r22-A100-gpu-omp cosma/2.7.0-y2tr-gpu cuda/12.6.0-3y6a dftd4/3.7.0-4k4c-omp elpa/2025.01.002-bovg-A100-gpu-omp fftw/3.3.10-syba-omp hdf5/1.14.6-pcsd libint/2.11.1-3lxv libxc/7.0.0-u556 libxsmm/1.17-2azz netlib-scalapack/2.2.2-rmcf openblas/0.3.30-ynou-omp plumed/2.9.2-47hk py-fypp/3.1-z25p py-numpy/2.3.2-45ay python/3.13.5-qivs sirius/develop-qz4c-A100-gpu-omp spglib/2.5.0-jl5l-omp spla/1.6.1-hrgf-gpu 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_SPGLIB=ON -DCP2K_USE_ELPA=ON -DCP2K_USE_SPLA=ON -DCP2K_USE_SIRIUS=ON -DCP2K_USE_PLUMED=ON -DCP2K_USE_DFTD4=ON -DCP2K_USE_COSMA=ON  -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_ARCHITECTURES=80 -DCP2K_USE_FFTW3=ON -DCP2K_USE_HDF5=ON ..
ninja -j 16