27 lines
982 B
Bash
Executable File
27 lines
982 B
Bash
Executable File
#!/bin/bash
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#SBATCH --job-name="qe-scheduled-A100-GPU"
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#SBATCH --output=_scheduler-stdout.txt
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#SBATCH --error=_scheduler-stderr.txt
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#SBATCH --partition=a100-daily
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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=gmerlin7
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#SBATCH --gpus=1
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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 use Spack
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module use unstable
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module load nvhpc/25.3 openmpi/main-6bnq-A100-gpu fftw/3.3.10.6-qbxu-omp hdf5/develop-2.0-rjgu netlib-scalapack/2.2.2-3hgw cmake/3.31.6-oe7u
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git clone https://gitlab.com/QEF/q-e.git
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cd q-e
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mkdir build
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cd build
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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 ..
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make -j 16
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