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Add LUMI computer and codes
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‎lumi.csc.fi/codes/[email protected]‎

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label: qe-7.2-epw
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description: Personal compilation of QE v7.2 on scratch for EPW runs
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default_calc_job_plugin: quantumespresso.epw
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computer: lumi
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filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/epw.x
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use_double_quotes: true
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prepend_text: |+
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module purge
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/23.02.1.1
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module load cray-fftw/3.3.10.3
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module load cray-hdf5-parallel/1.12.2.3
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module load cray-netcdf-hdf5parallel/4.9.0.3
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export OMP_NUM_THREADS=1
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append_text: ' '

‎lumi.csc.fi/codes/[email protected]‎

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label: qe-7.2-open_grid
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description: Personal compilation of QE v7.2 on scratch for EPW runs
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default_calc_job_plugin: quantumespresso.open_grid
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computer: lumi
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filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/open_grid.x
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use_double_quotes: true
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prepend_text: |+
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module purge
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/23.02.1.1
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module load cray-fftw/3.3.10.3
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module load cray-hdf5-parallel/1.12.2.3
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module load cray-netcdf-hdf5parallel/4.9.0.3
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export OMP_NUM_THREADS=1
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append_text: ' '

‎lumi.csc.fi/codes/[email protected]‎

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label: qe-7.2-ph
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description: Personal compilation of QE v7.2 on scratch for EPW runs
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default_calc_job_plugin: quantumespresso.ph
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computer: lumi
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filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/ph.x
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use_double_quotes: true
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prepend_text: |+
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module purge
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/23.02.1.1
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module load cray-fftw/3.3.10.3
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module load cray-hdf5-parallel/1.12.2.3
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module load cray-netcdf-hdf5parallel/4.9.0.3
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export OMP_NUM_THREADS=1
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append_text: ' '

‎lumi.csc.fi/codes/[email protected]‎

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label: qe-7.2-projwfc
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description: Personal compilation of QE v7.2 on scratch for EPW runs
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default_calc_job_plugin: quantumespresso.projwfc
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computer: lumi
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filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/projwfc.x
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use_double_quotes: true
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prepend_text: |+
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module purge
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/23.02.1.1
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module load cray-fftw/3.3.10.3
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module load cray-hdf5-parallel/1.12.2.3
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module load cray-netcdf-hdf5parallel/4.9.0.3
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export OMP_NUM_THREADS=1
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append_text: ' '

‎lumi.csc.fi/codes/[email protected]‎

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label: qe-7.2-pw2wannier90
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description: Personal compilation of QE v7.2 on scratch for EPW runs
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default_calc_job_plugin: quantumespresso.pw2wannier90
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computer: lumi
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filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw2wannier90.x
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use_double_quotes: true
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prepend_text: |+
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module purge
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/23.02.1.1
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module load cray-fftw/3.3.10.3
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module load cray-hdf5-parallel/1.12.2.3
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module load cray-netcdf-hdf5parallel/4.9.0.3
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export OMP_NUM_THREADS=1
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append_text: ' '

‎lumi.csc.fi/codes/[email protected]‎

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label: qe-7.2-pw
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description: Personal compilation of QE v7.2 on scratch for EPW runs
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default_calc_job_plugin: quantumespresso.pw
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computer: lumi
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filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw.x
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use_double_quotes: true
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prepend_text: |+
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module purge
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/23.02.1.1
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module load cray-fftw/3.3.10.3
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module load cray-hdf5-parallel/1.12.2.3
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module load cray-netcdf-hdf5parallel/4.9.0.3
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export OMP_NUM_THREADS=1
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append_text: ' '

‎lumi.csc.fi/codes/[email protected]‎

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label: wannier90-3.1
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description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs
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default_calc_job_plugin: wannier90.wannier90
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computer: lumi
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filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/wannier90.x
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use_double_quotes: true
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prepend_text: |+
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module purge
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/23.02.1.1
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module load cray-fftw/3.3.10.3
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module load cray-hdf5-parallel/1.12.2.3
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module load cray-netcdf-hdf5parallel/4.9.0.3
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export OMP_NUM_THREADS=1
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append_text: ' '

‎lumi.csc.fi/codes/[email protected]‎

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label: wannier90-jq
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description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs
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default_calc_job_plugin: wannier90.wannier90
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computer: lumi
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filepath_executable: /projappl/project_465000106/juqiao/phase4/wannier90/wannier90.x
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use_double_quotes: true
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prepend_text: |+
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module load PrgEnv-gnu/8.3.3
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module load craype-x86-milan
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module load cray-libsci/22.08.1.1
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module load cray-fftw/3.3.10.1
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module load cray-hdf5-parallel/1.12.1.5
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module load cray-netcdf-hdf5parallel/4.8.1.5
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export OMP_NUM_THREADS=1
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append_text: ' '
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‎lumi.csc.fi/default/computer-configure.yaml‎

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username: mabercx
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port: 22
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look_for_keys: True
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key_filename: ~/.ssh/id_ed-lumi
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timeout: 60
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allow_agent: True
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proxy_command: ''
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proxy_jump: ''
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compress: True
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gss_auth: False
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gss_kex: False
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gss_deleg_creds: False
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gss_host: lumi.csc.fi
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load_system_host_keys: True
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key_policy: RejectPolicy
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use_login_shell: True
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safe_interval: 10.0

‎lumi.csc.fi/default/computer-setup.yaml‎

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label: lumi
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description: LUMI - Supercomputer in the North
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hostname: lumi.csc.fi
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transport: core.ssh
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scheduler: core.slurm
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shebang: '#!/bin/bash'
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mpirun_command: srun -u -n {tot_num_mpiprocs}
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mpiprocs_per_machine: 128
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default_memory_per_machine: 227328000
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prepend_text: |+
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#SBATCH --account=project_465000106
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#SBATCH --mem=227328
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append_text: ' '

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