diff --git a/merlin.psi.ch/cpu/codes/QE-7.0-exe-template.yml b/merlin.psi.ch/cpu/codes/QE-7.0-exe-template.yml new file mode 100644 index 0000000..e725892 --- /dev/null +++ b/merlin.psi.ch/cpu/codes/QE-7.0-exe-template.yml @@ -0,0 +1,19 @@ +--- +label: '{{ code_binary_name }}-7.0' +description: The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc +default_calc_job_plugin: quantumespresso.{{ code_binary_name }} +filepath_executable: /opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/{{ code_binary_name }}.x +prepend_text: | + module use unstable; + module load gcc/11.2.0 openmpi/4.1.3_slurm + module load qe/7.0 +append_text: '' +metadata: + code_binary_name: + key_display: Code name + type: list + options: + - pw + - ph + - dos + - projwfc diff --git a/merlin.psi.ch/cpu/codes/QE-7.2-exe-template.yml b/merlin.psi.ch/cpu/codes/QE-7.2-exe-template.yml new file mode 100644 index 0000000..86582d2 --- /dev/null +++ b/merlin.psi.ch/cpu/codes/QE-7.2-exe-template.yml @@ -0,0 +1,18 @@ +--- +label: '{{ code_binary_name }}-7.2' +description: The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc +default_calc_job_plugin: quantumespresso.{{ code_binary_name }} +filepath_executable: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.2-CrayIntel-21.09/bin/{{ code_binary_name }}.x +prepend_text: | + module load daint-mc + module load QuantumESPRESSO +append_text: '' +metadata: + code_binary_name: + key_display: Code name + type: list + options: + - pw + - ph + - dos + - projwfc diff --git a/merlin.psi.ch/cpu/codes/cp2k-9.1.yml b/merlin.psi.ch/cpu/codes/cp2k-9.1.yml new file mode 100644 index 0000000..fa7958a --- /dev/null +++ b/merlin.psi.ch/cpu/codes/cp2k-9.1.yml @@ -0,0 +1,9 @@ +--- +label: cp2k-9.1 +description: CP2K 9.1 compiled by CSCS +default_calc_job_plugin: cp2k +filepath_executable: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp +prepend_text: | + module load daint-mc + module load CP2K +append_text: ' ' diff --git a/merlin.psi.ch/cpu/computer-configure.yml b/merlin.psi.ch/cpu/computer-configure.yml new file mode 100644 index 0000000..ff77a7e --- /dev/null +++ b/merlin.psi.ch/cpu/computer-configure.yml @@ -0,0 +1,2 @@ +--- +safe_interval: 60 diff --git a/merlin.psi.ch/cpu/computer-setup.yml b/merlin.psi.ch/cpu/computer-setup.yml new file mode 100644 index 0000000..38c1ac1 --- /dev/null +++ b/merlin.psi.ch/cpu/computer-setup.yml @@ -0,0 +1,37 @@ +--- +label: "{{ label | default('merlin-cpu') }}" +hostname: merlin-l-01.psi.ch +description: Merlin6 HPC at PSI. +transport: core.ssh +scheduler: core.slurm +work_dir: /shared-scratch/{username}/aiida_run/ +shebang: '#!/bin/bash' +mpirun_command: srun -n {tot_num_mpiprocs} +mpiprocs_per_machine: 44 +prepend_text: |- + #SBATCH --partition={{ slurm_partition | default('normal') }} + #SBATCH --account={{ slurm_account }} + #SBATCH --constraint=mc + #SBATCH --cpus-per-task=1 + #SBATCH --cluster=merlin6 + #SBATCH --account=merlin + + + export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK + ulimit -s unlimited +metadata: + label: + description: A short name to identify the computer + type: text + key_display: Computer Label + slurm_partition: + description: The slurm partition to submit jobs to + type: list + options: + - general + - debug + key_display: Slurm partition + slurm_account: + description: The slurm account to submit jobs to + type: text + key_display: Slurm account diff --git a/merlin.psi.ch/gpu/codes/QE-7.2-exe-template.yml b/merlin.psi.ch/gpu/codes/QE-7.2-exe-template.yml new file mode 100644 index 0000000..352d0f9 --- /dev/null +++ b/merlin.psi.ch/gpu/codes/QE-7.2-exe-template.yml @@ -0,0 +1,18 @@ +--- +label: '{{ code_binary_name }}-7.2' +description: The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint +default_calc_job_plugin: quantumespresso.{{ code_binary_name }} +filepath_executable: /apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/{{ code_binary_name }}.x +prepend_text: | + module load daint-gpu + module load QuantumESPRESSO +append_text: ' ' +metadata: + code_binary_name: + type: list + key_display: Code name + options: + - pw + - ph + - dos + - projwfc diff --git a/merlin.psi.ch/gpu/codes/cp2k-9.1.yml b/merlin.psi.ch/gpu/codes/cp2k-9.1.yml new file mode 100644 index 0000000..ed6366f --- /dev/null +++ b/merlin.psi.ch/gpu/codes/cp2k-9.1.yml @@ -0,0 +1,9 @@ +--- +label: cp2k-9.1 +description: CP2K compiled for daint-gpu +default_calc_job_plugin: cp2k +filepath_executable: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp +prepend_text: | + module load daint-gpu + module load CP2K +append_text: ' ' diff --git a/merlin.psi.ch/gpu/computer-configure.yml b/merlin.psi.ch/gpu/computer-configure.yml new file mode 100644 index 0000000..4c182ac --- /dev/null +++ b/merlin.psi.ch/gpu/computer-configure.yml @@ -0,0 +1,3 @@ +--- +safe_interval: 60 +proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22 diff --git a/merlin.psi.ch/gpu/computer-setup.yml b/merlin.psi.ch/gpu/computer-setup.yml new file mode 100644 index 0000000..a9be6f3 --- /dev/null +++ b/merlin.psi.ch/gpu/computer-setup.yml @@ -0,0 +1,38 @@ +--- +label: "{{ label | default('daint-gpu') }}" +hostname: daint.cscs.ch +description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the GPU nodes. HyperThreading is off +transport: core.ssh +scheduler: core.slurm +shebang: '#!/bin/bash -l' +mpiprocs_per_machine: 12 +num_cores_per_mpiproc: 1 +queue_name: normal +work_dir: /scratch/snx3000/{username}/aiida/ +mpirun_command: srun -n {tot_num_mpiprocs} +prepend_text: |- + ### computer prepend_text start ### + #SBATCH --partition={{ slurm_partition | default('normal') }} + #SBATCH --account={{ slurm_account }} + #SBATCH --constraint=gpu + #SBATCH --hint=nomultithread + export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK + export CRAY_CUDA_MPS=1 + ulimit -s unlimited + ### computer prepend_text end ### +metadata: + label: + description: A short name to identify the computer + type: text + key_display: Computer Label + slurm_partition: + description: The slurm partition to submit jobs to + type: list + options: + - normal + - debug + key_display: Slurm partition + slurm_account: + description: The slurm account to submit jobs to + type: text + key_display: Slurm account