\n Setup up the SSH connection.\n
\n", - "ssh_auth": "password", + "ssh_auth": "2FA", "template_variables": { "username": { "description": "The username to use for the SSH connection", @@ -19,35 +22,45 @@ }, "computer-setup": { "label": "{{ label }}", - "hostname": "merlin-l-01.psi.ch", - "description": "Merlin6 HPC at PSI (cpu section).", + "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", - "work_dir": "/shared-scratch/{username}/aiida_run/", - "shebang": "#!/bin/bash", + "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}", - "mpiprocs_per_machine": 44, - "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account=merlin\n#SBATCH --cluster=merlin6\n\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", + "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=gpu\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###", "metadata": { - "tooltip": "\n Merlin HPC at PSI.\n
\n", + "tooltip": "\n Piz Daint supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\n Setup up the SSH connection.\n
\n", - "ssh_auth": "password", + "ssh_auth": "2FA", "template_variables": { "username": { "description": "The username to use for the SSH connection", @@ -107,44 +148,42 @@ }, "computer-setup": { "label": "{{ label }}", - "hostname": "merlin-l-01.psi.ch", - "description": "Merlin6 HPC at PSI (gpu section).", + "hostname": "daint.cscs.ch", + "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", "transport": "core.ssh", "scheduler": "core.slurm", - "work_dir": "/shared-scratch/{username}/aiida_run/", + "work_dir": "/scratch/snx3000/{username}/aiida_run/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 20, - "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account=merlin\n#SBATCH --cluster=gmerlin6\n#SBATCH --constraint={{ slurm_constraint }}\n\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", + "mpiprocs_per_machine": 36, + "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited", "metadata": { - "tooltip": "\n Merlin HPC at PSI (gpu).\n
\n", + "tooltip": "\n Piz Daint supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\n Setup up the SSH connection.\n
\n", - "ssh_auth": "2FA", + "ssh_auth": "password", "template_variables": { "username": { "description": "The username to use for the SSH connection", @@ -211,44 +263,44 @@ }, "computer-setup": { "label": "{{ label }}", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the GPU nodes. HyperThreading is off", + "hostname": "merlin-l-01.psi.ch", + "description": "Merlin6 HPC at PSI (gpu section).", "transport": "core.ssh", "scheduler": "core.slurm", - "shebang": "#!/bin/bash -l", - "mpiprocs_per_machine": 12, - "num_cores_per_mpiproc": 1, - "queue_name": "normal", - "work_dir": "/scratch/snx3000/{username}/aiida/", + "work_dir": "/shared-scratch/{username}/aiida_run/", + "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=gpu\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###", + "mpiprocs_per_machine": 20, + "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account=merlin\n#SBATCH --cluster=gmerlin6\n#SBATCH --constraint={{ slurm_constraint }}\n\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", "metadata": { - "tooltip": "\n Piz Daint supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\n Merlin HPC at PSI (gpu).\n
\n", "template_variables": { "label": { - "default": "daint-gpu", + "default": "merlin-gpu", "description": "A short name to identify the computer", "type": "text", "key_display": "Computer Label" }, "slurm_partition": { - "default": "normal", + "default": "gpu", "description": "The slurm partition to submit jobs to", "type": "list", "options": [ - "normal", - "debug", - "large", - "long", - "low", - "prepost" + "gpu", + "gpu-short" ], "key_display": "Slurm partition" }, - "slurm_account": { - "description": "The slurm account to submit jobs to", - "type": "text", - "key_display": "Slurm account" + "slurm_constraint": { + "default": "gpumem_8gb", + "description": "Specify the GPU by the amount of memory available in the GPU card itself.", + "type": "list", + "options": [ + "gpumem_8gb", + "gpumem_11gb", + "gpumem_40gb" + ], + "key_display": "Slurm constraint" }, "multithreading": { "default": "nomultithread", @@ -265,67 +317,39 @@ } }, "codes": { - "cp2k-9.1": { - "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\nmodule load CP2K\n", - "append_text": " " - }, - "SIRIUS-PW": { - "label": "sirius-pw", - "description": "SIRIUS-enabled Quantum ESPRESSO v7.2 pw.x ;", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/SSL/simonpi/spack-views/q-e-sirius-nlcg/.spack-env/view/bin/pw.x", - "prepend_text": "module load daint-gpu", - "append_text": " " - }, - "QuantumESPRESSO": { - "label": "{{ code_binary_name }}-{{ version }}}}", - "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint", + "QuantumESPRESSO-7.0": { + "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": "/apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/{{ version }}-CrayNvidia-21.09/bin/{{ code_binary_name }}.x", - "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n", - "append_text": " ", + "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;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", + "append_text": "", "metadata": { "template_variables": { "code_binary_name": { - "type": "list", "key_display": "Code name", + "type": "list", "options": [ "pw", "ph", "dos", - "projwfc" + "projwfc", + "xspectra" ] - }, - "version": { - "type": "list", - "key_display": "QE version", - "options": [ - "7.0", - "7.1", - "7.2" - ], - "default": "7.2" } } } } } }, - "mc": { + "cpu": { "computer": { "computer-configure": { + "safe_interval": 60, "username": "{{ username }}", - "safe_interval": 10, - "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22", - "key_filename": "~/.ssh/cscs-key", - "key_policy": "AutoAddPolicy", "metadata": { "tooltip": "\n Setup up the SSH connection.\n
\n", - "ssh_auth": "2FA", + "ssh_auth": "password", "template_variables": { "username": { "description": "The username to use for the SSH connection", @@ -337,43 +361,35 @@ }, "computer-setup": { "label": "{{ label }}", - "hostname": "daint.cscs.ch", - "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "hostname": "merlin-l-01.psi.ch", + "description": "Merlin6 HPC at PSI (cpu section).", "transport": "core.ssh", "scheduler": "core.slurm", - "work_dir": "/scratch/snx3000/{username}/aiida_run/", + "work_dir": "/shared-scratch/{username}/aiida_run/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 36, - "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited", + "mpiprocs_per_machine": 44, + "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account=merlin\n#SBATCH --cluster=merlin6\n\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", "metadata": { - "tooltip": "\n Piz Daint supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\n Merlin HPC at PSI.\n
\n", "template_variables": { "label": { - "default": "daint-mc", + "default": "merlin-cpu", "description": "A short name to identify the computer", "type": "text", "key_display": "Computer Label" }, "slurm_partition": { - "default": "normal", + "default": "general", "description": "The slurm partition to submit jobs to", "type": "list", "options": [ - "normal", - "debug", - "large", - "long", - "low", - "prepost" + "general", + "daily", + "hourly" ], "key_display": "Slurm partition" }, - "slurm_account": { - "description": "The slurm account to submit jobs to", - "type": "text", - "key_display": "Slurm account" - }, "multithreading": { "default": "nomultithread", "description": "The multithreading hint", @@ -389,20 +405,12 @@ } }, "codes": { - "cp2k-9.1": { - "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\nmodule load CP2K\n", - "append_text": " " - }, - "QuantumESPRESSO": { - "label": "{{ code_binary_name }}-{{ version }}", + "QuantumESPRESSO-7.0": { + "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": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/{{ version }}-CrayIntel-21.09/bin/{{ code_binary_name }}.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "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;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", "append_text": "", "metadata": { "template_variables": { @@ -413,23 +421,15 @@ "pw", "ph", "dos", - "projwfc" + "projwfc", + "xspectra" ] - }, - "version": { - "type": "list", - "key_display": "QE version", - "options": [ - "7.0", - "7.1" - ], - "default": "7.1" } } } } } }, - "default": "mc" + "default": "gpu" } } \ No newline at end of file