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@unkcpz
unkcpz committed Oct 18, 2023
1 parent 70fdc83 commit d306774
Showing 1 changed file with 115 additions and 115 deletions.
230 changes: 115 additions & 115 deletions database.json
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Original file line number Diff line number Diff line change
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"daint.cscs.ch": {
"gpu": {
"computer": {
"computer-configure": {
"username": "{{ username }}",
"safe_interval": 60,
"proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "2FA",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
},
"computer-setup": {
"label": "{{ label }}",
"hostname": "daint.cscs.ch",
Expand Down Expand Up @@ -71,9 +55,33 @@
}
}
}
},
"computer-configure": {
"username": "{{ username }}",
"safe_interval": 60,
"proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "2FA",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
}
},
"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": " "
},
"QE-7.2-exe-template": {
"label": "{{ code_binary_name }}-7.2",
"description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint",
Expand All @@ -95,35 +103,11 @@
}
}
}
},
"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": " "
}
}
},
"mc": {
"computer": {
"computer-configure": {
"username": "{{ username }}",
"safe_interval": 60,
"proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "2FA",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
},
"computer-setup": {
"label": "{{ label }}",
"hostname": "daint.cscs.ch",
Expand Down Expand Up @@ -175,16 +159,32 @@
}
}
}
},
"computer-configure": {
"username": "{{ username }}",
"safe_interval": 60,
"proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "2FA",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
}
},
"codes": {
"pw-7.0": {
"label": "pw-7.0",
"description": "PW compiled for daint-mc",
"default_calc_job_plugin": "quantumespresso.pw",
"filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x",
"prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n",
"append_text": ""
"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": " "
},
"QE-7.0-exe-template": {
"label": "{{ code_binary_name }}-7.0",
Expand Down Expand Up @@ -230,77 +230,52 @@
}
}
},
"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": " "
"pw-7.0": {
"label": "pw-7.0",
"description": "PW compiled for daint-mc",
"default_calc_job_plugin": "quantumespresso.pw",
"filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x",
"prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n",
"append_text": ""
}
}
},
"default": "mc"
},
"merlin.psi.ch": {
"gpu": {
"cpu": {
"computer": {
"computer-configure": {
"safe_interval": 60,
"username": "{{ username }}",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "password",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
},
"computer-setup": {
"label": "{{ label }}",
"hostname": "merlin-l-01.psi.ch",
"description": "Merlin6 HPC at PSI (gpu section).",
"description": "Merlin6 HPC at PSI (cpu section).",
"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": 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": 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": "<p>\n <a href=\"https://lsm-hpce.gitpages.psi.ch/merlin6/\" target=\"_blank\">Merlin</a> HPC at PSI (gpu).\n</p>\n",
"tooltip": "<p>\n <a href=\"https://lsm-hpce.gitpages.psi.ch/merlin6/\" target=\"_blank\">Merlin</a> HPC at PSI.\n</p>\n",
"template_variables": {
"label": {
"default": "merlin-gpu",
"default": "merlin-cpu",
"description": "A short name to identify the computer",
"type": "text",
"key_display": "Computer Label"
},
"slurm_partition": {
"default": "gpu",
"default": "general",
"description": "The slurm partition to submit jobs to",
"type": "list",
"options": [
"gpu",
"gpu-short"
"general",
"daily",
"hourly"
],
"key_display": "Slurm partition"
},
"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",
"description": "The multithreading hint",
Expand All @@ -313,6 +288,21 @@
}
}
}
},
"computer-configure": {
"safe_interval": 60,
"username": "{{ username }}",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "password",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
}
},
"codes": {
Expand Down Expand Up @@ -340,54 +330,49 @@
}
}
},
"cpu": {
"gpu": {
"computer": {
"computer-configure": {
"safe_interval": 60,
"username": "{{ username }}",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "password",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
},
"computer-setup": {
"label": "{{ label }}",
"hostname": "merlin-l-01.psi.ch",
"description": "Merlin6 HPC at PSI (cpu section).",
"description": "Merlin6 HPC at PSI (gpu section).",
"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 }}\n#SBATCH --account=merlin\n#SBATCH --cluster=merlin6\n\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited",
"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": "<p>\n <a href=\"https://lsm-hpce.gitpages.psi.ch/merlin6/\" target=\"_blank\">Merlin</a> HPC at PSI.\n</p>\n",
"tooltip": "<p>\n <a href=\"https://lsm-hpce.gitpages.psi.ch/merlin6/\" target=\"_blank\">Merlin</a> HPC at PSI (gpu).\n</p>\n",
"template_variables": {
"label": {
"default": "merlin-cpu",
"default": "merlin-gpu",
"description": "A short name to identify the computer",
"type": "text",
"key_display": "Computer Label"
},
"slurm_partition": {
"default": "general",
"default": "gpu",
"description": "The slurm partition to submit jobs to",
"type": "list",
"options": [
"general",
"daily",
"hourly"
"gpu",
"gpu-short"
],
"key_display": "Slurm partition"
},
"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",
"description": "The multithreading hint",
Expand All @@ -400,6 +385,21 @@
}
}
}
},
"computer-configure": {
"safe_interval": 60,
"username": "{{ username }}",
"metadata": {
"tooltip": "<p>\n Setup up the SSH connection.\n</p>\n",
"ssh_auth": "password",
"template_variables": {
"username": {
"description": "The username to use for the SSH connection",
"type": "text",
"key_display": "SSH username"
}
}
}
}
},
"codes": {
Expand Down Expand Up @@ -427,6 +427,6 @@
}
}
},
"default": "gpu"
"default": "cpu"
}
}

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