diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..63123fb --- /dev/null +++ b/.gitignore @@ -0,0 +1 @@ +.DS_store diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml new file mode 100644 index 0000000..e768909 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-hp@eiger.yaml @@ -0,0 +1,12 @@ +--- +label: qe-7.0-hp +description: Quantum ESPRESSO hp.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.hp +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/hp.x +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml new file mode 100644 index 0000000..66e5731 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-ph@eiger.yaml @@ -0,0 +1,12 @@ +--- +label: qe-7.0-ph +description: Quantum ESPRESSO ph.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.ph +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/ph.x +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml new file mode 100644 index 0000000..8955d77 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-projwfc@eiger.yaml @@ -0,0 +1,12 @@ +--- +label: qe-7.0-projwfc +description: Quantum ESPRESSO projwfc.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.projwfc +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/projwfc.x +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml new file mode 100644 index 0000000..13a77ad --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-pw@eiger.yaml @@ -0,0 +1,12 @@ +--- +label: qe-7.0-pw +description: Quantum ESPRESSO pw.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.pw +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/pw.x +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml b/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml new file mode 100644 index 0000000..ca3f3d5 --- /dev/null +++ b/eiger.cscs.ch/codes-installed/qe-7.0-q2r@eiger.yaml @@ -0,0 +1,12 @@ +--- +label: qe-7.0-q2r +description: Quantum ESPRESSO q2r.x v7.0 Compiled with CpeIntel v21.12 +default_calc_job_plugin: quantumespresso.q2r +computer: eiger +filepath_executable: /apps/pilatus/UES/jenkins/1.4.0/software/QuantumESPRESSO/7.0-cpeIntel-21.12/bin/q2r.x +prepend_text: | + module load cpeIntel + module load QuantumESPRESSO/7.0 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml index be17384..b09fa23 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-configure.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-configure.yaml @@ -1,3 +1,15 @@ --- -safe_interval: 60 -proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat eiger.cscs.ch 22 +port: 22 +look_for_keys: true +timeout: 60 +allow_agent: true +proxy_jump: '' +compress: true +gss_auth: false +gss_kex: false +gss_deleg_creds: false +gss_host: eiger.cscs.ch +load_system_host_keys: true +key_policy: RejectPolicy +use_login_shell: false +safe_interval: 10 diff --git a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml index ff46e0a..152e37c 100644 --- a/eiger.cscs.ch/multicore-mr0/computer-setup.yaml +++ b/eiger.cscs.ch/multicore-mr0/computer-setup.yaml @@ -1,17 +1,17 @@ --- -label: eiger-mc-mr0 +label: eiger hostname: eiger.cscs.ch description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer. -transport: ssh -scheduler: slurm +transport: core.ssh +scheduler: core.slurm work_dir: /scratch/e1000/{username}/aiida/ shebang: '#!/bin/bash' -mpirun_command: srun -n {tot_num_mpiprocs} +mpirun_command: srun -n {tot_num_mpisprocs} mpiprocs_per_machine: 128 +default_memory_per_machine: 255000000 +use_double_quotes: N prepend_text: | ### computer prepend_text start ### - #SBATCH --partition=normal - #SBATCH --account=mr0 #SBATCH --constraint=mc #SBATCH --hint=nomultithread diff --git a/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml new file mode 100644 index 0000000..27a6492 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-epw@lumi.yaml @@ -0,0 +1,18 @@ +--- +label: qe-7.2-epw +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.epw +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/epw.x +use_double_quotes: true +prepend_text: | + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml new file mode 100644 index 0000000..25103b5 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-open_grid@lumi.yaml @@ -0,0 +1,18 @@ +--- +label: qe-7.2-open_grid +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.open_grid +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/open_grid.x +use_double_quotes: true +prepend_text: | + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml new file mode 100644 index 0000000..08af098 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-ph@lumi.yaml @@ -0,0 +1,18 @@ +--- +label: qe-7.2-ph +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.ph +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/ph.x +use_double_quotes: true +prepend_text: | + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml new file mode 100644 index 0000000..562fe2a --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-projwfc@lumi.yaml @@ -0,0 +1,18 @@ +--- +label: qe-7.2-projwfc +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.projwfc +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/projwfc.x +use_double_quotes: true +prepend_text: | + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml new file mode 100644 index 0000000..1b369b7 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-pw2wannier90@lumi.yaml @@ -0,0 +1,18 @@ +--- +label: qe-7.2-pw2wannier90 +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.pw2wannier90 +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw2wannier90.x +use_double_quotes: true +prepend_text: | + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml b/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml new file mode 100644 index 0000000..4cb41c3 --- /dev/null +++ b/lumi.csc.fi/codes/qe-7.2-pw@lumi.yaml @@ -0,0 +1,18 @@ +--- +label: qe-7.2-pw +description: Personal compilation of QE v7.2 on scratch for EPW runs +default_calc_job_plugin: quantumespresso.pw +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/pw.x +use_double_quotes: true +prepend_text: | + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml b/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml new file mode 100644 index 0000000..fae5fd4 --- /dev/null +++ b/lumi.csc.fi/codes/wannier90-3.1@lumi.yaml @@ -0,0 +1,18 @@ +--- +label: wannier90-3.1 +description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs +default_calc_job_plugin: wannier90.wannier90 +computer: lumi +filepath_executable: /scratch/project_465000106/src/qe-7.2/bin/wannier90.x +use_double_quotes: true +prepend_text: | + module purge + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/23.02.1.1 + module load cray-fftw/3.3.10.3 + module load cray-hdf5-parallel/1.12.2.3 + module load cray-netcdf-hdf5parallel/4.9.0.3 + + export OMP_NUM_THREADS=1 +append_text: ' ' diff --git a/lumi.csc.fi/codes/wannier90-jq@lumi.yaml b/lumi.csc.fi/codes/wannier90-jq@lumi.yaml new file mode 100644 index 0000000..fa3ed68 --- /dev/null +++ b/lumi.csc.fi/codes/wannier90-jq@lumi.yaml @@ -0,0 +1,19 @@ +--- +label: wannier90-jq +description: Personal compilation of WANNIER90 v3.1 on scratch for EPW runs +default_calc_job_plugin: wannier90.wannier90 +computer: lumi +filepath_executable: /projappl/project_465000106/juqiao/phase4/wannier90/wannier90.x +use_double_quotes: true +prepend_text: | + module load PrgEnv-gnu/8.3.3 + module load craype-x86-milan + module load cray-libsci/22.08.1.1 + module load cray-fftw/3.3.10.1 + module load cray-hdf5-parallel/1.12.1.5 + module load cray-netcdf-hdf5parallel/4.8.1.5 + + export OMP_NUM_THREADS=1 +append_text: ' ' + + diff --git a/lumi.csc.fi/default/computer-configure.yaml b/lumi.csc.fi/default/computer-configure.yaml new file mode 100644 index 0000000..58327ef --- /dev/null +++ b/lumi.csc.fi/default/computer-configure.yaml @@ -0,0 +1,18 @@ +--- +username: mabercx +port: 22 +look_for_keys: true +key_filename: ~/.ssh/id_ed-lumi +timeout: 60 +allow_agent: true +proxy_command: '' +proxy_jump: '' +compress: true +gss_auth: false +gss_kex: false +gss_deleg_creds: false +gss_host: lumi.csc.fi +load_system_host_keys: true +key_policy: RejectPolicy +use_login_shell: true +safe_interval: 10.0 diff --git a/lumi.csc.fi/default/computer-setup.yaml b/lumi.csc.fi/default/computer-setup.yaml new file mode 100644 index 0000000..c5f738d --- /dev/null +++ b/lumi.csc.fi/default/computer-setup.yaml @@ -0,0 +1,14 @@ +--- +label: lumi +description: LUMI - Supercomputer in the North +hostname: lumi.csc.fi +transport: core.ssh +scheduler: core.slurm +shebang: '#!/bin/bash' +mpirun_command: srun -u -n {tot_num_mpiprocs} +mpiprocs_per_machine: 128 +default_memory_per_machine: 227328000 +prepend_text: | + #SBATCH --account=project_465000106 + #SBATCH --mem=227328 +append_text: ' '