germann_e
fc8d405a5b
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27 lines
1.0 KiB
Bash
27 lines
1.0 KiB
Bash
#!/bin/bash
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#SBATCH --job-name="cp2k-scheduled-CPU"
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#SBATCH --output=_scheduler-stdout.txt
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#SBATCH --error=_scheduler-stderr.txt
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#SBATCH --partition=hourly
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#SBATCH --nodes=1
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#SBATCH --ntasks-per-node=16
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#SBATCH --time=01:00:00
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#SBATCH --cluster=merlin7
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#SBATCH --wait
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export SSL_CERT_FILE=/etc/ssl/ca-bundle.pem
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export REQUESTS_CA_BUNDLE=/etc/ssl/ca-bundle.pem
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PMODULES_VERSION='2.0.0.2'
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source /opt/psi/config/profile.bash
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module purge
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module use Spack unstable
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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
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git clone https://github.com/cp2k/cp2k.git
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cd cp2k
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mkdir build && cd build
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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 ..
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ninja -j 16
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