diff --git a/database.json b/database.json
index d6c7005..b8f57ec 100644
--- a/database.json
+++ b/database.json
@@ -1,25 +1,23 @@
{
- "daint.cscs.ch": {
- "gpu": {
+ "eiger.cscs.ch": {
+ "mc": {
"computer": {
"computer-setup": {
"label": "{{ label }}",
- "hostname": "daint.cscs.ch",
- "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the GPU nodes. HyperThreading is off",
+ "hostname": "eiger.cscs.ch",
+ "description": "Piz Eiger supercomputer at CSCS Lugano, Switzerland, multicore partition.",
"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": "/capstor/scratch/cscs/{username}/aiida/",
+ "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=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###",
+ "mpiprocs_per_machine": 128,
+ "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores",
"metadata": {
- "tooltip": "\n Piz Daint supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\n",
+ "tooltip": "\n Piz Eiger supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\n",
"template_variables": {
"label": {
- "default": "daint-gpu",
+ "default": "eiger-mc",
"description": "A short name to identify the computer",
"type": "text",
"key_display": "Computer Label"
@@ -59,7 +57,7 @@
"computer-configure": {
"username": "{{ username }}",
"safe_interval": 10,
- "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22",
+ "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat eiger.cscs.ch 22",
"key_filename": "~/.ssh/cscs-key",
"key_policy": "AutoAddPolicy",
"metadata": {
@@ -76,38 +74,18 @@
}
},
"codes": {
- "ppafm": {
- "label": "{{ code_name }}",
- "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git",
- "default_calc_job_plugin": "nanotech_empa.afm",
- "filepath_executable": "/users/cpi/aiida-soft/run_{{ code_name }}.sh",
- "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-{{ code_name }}\n",
- "append_text": "",
- "metadata": {
- "template_variables": {
- "code_name": {
- "type": "list",
- "key_display": "Code name",
- "options": [
- "ppafm",
- "2ppafm"
- ]
- }
- }
- }
- },
"QuantumESPRESSO": {
"label": "{{ code_binary_name }}-{{ version }}",
- "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint",
+ "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for eiger-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": "/capstor/apps/cscs/eiger/easybuild/software/QuantumESPRESSO/{{ version }}-cpeIntel-21.12/bin/{{ code_binary_name }}.x",
+ "prepend_text": "module load cray/21.12 cpeIntel/21.12\nmodule load QuantumESPRESSO/{{ version }}\n",
+ "append_text": "",
"metadata": {
"template_variables": {
"code_binary_name": {
- "type": "list",
"key_display": "Code name",
+ "type": "list",
"options": [
"pw",
"pp",
@@ -121,7 +99,6 @@
"key_display": "QE version",
"options": [
"7.0",
- "7.1",
"7.2"
],
"default": "7.2"
@@ -130,95 +107,38 @@
}
},
"cp2k-9.1": {
- "label": "cp2k-9.1",
- "description": "CP2K compiled for daint-gpu",
+ "label": "cp2k-psmp-9.1",
+ "description": "CP2K 9.1 compiled by CSCS with cpeGNU 22.05",
"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": " "
- },
- "QuantumESPRESSO-CPU": {
- "label": "{{ code_binary_name }}-{{ version }}",
- "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/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",
- "append_text": " ",
- "metadata": {
- "template_variables": {
- "code_binary_name": {
- "type": "list",
- "key_display": "Code name",
- "options": [
- "pw",
- "pp",
- "ph",
- "dos",
- "projwfc"
- ]
- },
- "version": {
- "type": "list",
- "key_display": "QE version",
- "options": [
- "6.8.0",
- "7.0",
- "7.1"
- ],
- "default": "7.1"
- }
- }
- }
- },
- "cp2k-postprocess": {
- "label": "{{ code_name }}",
- "description": "Postprocessing of CP2K output files using the {{ code_name }} code from the cp2k-spm-tools.",
- "default_calc_job_plugin": "nanotech_empa.{{ code_name }}",
- "filepath_executable": "/apps/empa/205-apps/cp2k-spm-tools/{{ code_name }}_from_wfn.py",
- "prepend_text": "module load cray-python\nexport PYTHONPATH=$PYTHONPATH:\"/apps/empa/205-apps/ase\"\n",
- "append_text": "",
- "metadata": {
- "template_variables": {
- "code_name": {
- "type": "list",
- "key_display": "Code name",
- "options": [
- "stm",
- "overlap",
- "hrstm"
- ]
- }
- }
- }
- },
- "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",
+ "filepath_executable": "/capstor/apps/cscs/eiger/easybuild/software/CP2K/9.1-cpeGNU-22.05/bin/cp2k.psmp",
+ "prepend_text": "module load cray/22.05 cpeGNU/22.05\nmodule load CP2K/9.1\n\nexport OMP_NUM_THREADS=1\n",
"append_text": " "
}
}
},
- "mc": {
+ "default": "mc"
+ },
+ "daint.cscs.ch": {
+ "gpu": {
"computer": {
"computer-setup": {
"label": "{{ label }}",
"hostname": "daint.cscs.ch",
- "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.",
+ "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, using the GPU nodes. HyperThreading is off",
"transport": "core.ssh",
"scheduler": "core.slurm",
- "work_dir": "/scratch/snx3000/{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": 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 $MODULESHOME/init/bash\nulimit -s unlimited",
+ "prepend_text": "### computer prepend_text start ###\n#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=gpu\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nexport CRAY_CUDA_MPS=1\nulimit -s unlimited\n### computer prepend_text end ###",
"metadata": {
"tooltip": "\n 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",
"template_variables": {
"label": {
- "default": "daint-mc",
+ "default": "daint-gpu",
"description": "A short name to identify the computer",
"type": "text",
"key_display": "Computer Label"
@@ -275,18 +195,26 @@
}
},
"codes": {
- "QuantumESPRESSO": {
+ "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-CPU": {
"label": "{{ code_binary_name }}-{{ version }}",
- "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc",
+ "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/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",
- "append_text": "",
+ "append_text": " ",
"metadata": {
"template_variables": {
"code_binary_name": {
- "key_display": "Code name",
"type": "list",
+ "key_display": "Code name",
"options": [
"pw",
"pp",
@@ -299,6 +227,7 @@
"type": "list",
"key_display": "QE version",
"options": [
+ "6.8.0",
"7.0",
"7.1"
],
@@ -307,37 +236,108 @@
}
}
},
+ "ppafm": {
+ "label": "{{ code_name }}",
+ "description": "PPAFM code https://github.com/Probe-Particle/ppafm.git",
+ "default_calc_job_plugin": "nanotech_empa.afm",
+ "filepath_executable": "/users/cpi/aiida-soft/run_{{ code_name }}.sh",
+ "prepend_text": "export PATH=\"/users/cpi/miniconda3/bin:$PATH\"\neval \"$(conda shell.posix hook)\"\nconda activate /users/cpi/miniconda3/envs/env-{{ code_name }}\n",
+ "append_text": "",
+ "metadata": {
+ "template_variables": {
+ "code_name": {
+ "type": "list",
+ "key_display": "Code name",
+ "options": [
+ "ppafm",
+ "2ppafm"
+ ]
+ }
+ }
+ }
+ },
+ "QuantumESPRESSO": {
+ "label": "{{ code_binary_name }}-{{ version }}",
+ "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/{{ version }}-CrayNvidia-21.09/bin/{{ code_binary_name }}.x",
+ "prepend_text": "module load daint-gpu\nmodule load QuantumESPRESSO\n",
+ "append_text": " ",
+ "metadata": {
+ "template_variables": {
+ "code_binary_name": {
+ "type": "list",
+ "key_display": "Code name",
+ "options": [
+ "pw",
+ "pp",
+ "ph",
+ "dos",
+ "projwfc"
+ ]
+ },
+ "version": {
+ "type": "list",
+ "key_display": "QE version",
+ "options": [
+ "7.0",
+ "7.1",
+ "7.2"
+ ],
+ "default": "7.2"
+ }
+ }
+ }
+ },
+ "cp2k-postprocess": {
+ "label": "{{ code_name }}",
+ "description": "Postprocessing of CP2K output files using the {{ code_name }} code from the cp2k-spm-tools.",
+ "default_calc_job_plugin": "nanotech_empa.{{ code_name }}",
+ "filepath_executable": "/apps/empa/205-apps/cp2k-spm-tools/{{ code_name }}_from_wfn.py",
+ "prepend_text": "module load cray-python\nexport PYTHONPATH=$PYTHONPATH:\"/apps/empa/205-apps/ase\"\n",
+ "append_text": "",
+ "metadata": {
+ "template_variables": {
+ "code_name": {
+ "type": "list",
+ "key_display": "Code name",
+ "options": [
+ "stm",
+ "overlap",
+ "hrstm"
+ ]
+ }
+ }
+ }
+ },
"cp2k-9.1": {
"label": "cp2k-9.1",
- "description": "CP2K 9.1 compiled by CSCS",
+ "description": "CP2K compiled for daint-gpu",
"default_calc_job_plugin": "cp2k",
- "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp",
- "prepend_text": "module load daint-mc\nmodule load CP2K\n",
+ "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp",
+ "prepend_text": "module load daint-gpu\nmodule load CP2K\n",
"append_text": " "
}
}
},
- "default": "mc"
- },
- "eiger.cscs.ch": {
"mc": {
"computer": {
"computer-setup": {
"label": "{{ label }}",
- "hostname": "eiger.cscs.ch",
- "description": "Piz Eiger supercomputer at CSCS Lugano, Switzerland, multicore partition.",
+ "hostname": "daint.cscs.ch",
+ "description": "Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.",
"transport": "core.ssh",
"scheduler": "core.slurm",
- "work_dir": "/capstor/scratch/cscs/{username}/aiida/",
+ "work_dir": "/scratch/snx3000/{username}/aiida_run/",
"shebang": "#!/bin/bash",
"mpirun_command": "srun -n {tot_num_mpiprocs}",
- "mpiprocs_per_machine": 128,
- "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores",
+ "mpiprocs_per_machine": 36,
+ "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK\nsource $MODULESHOME/init/bash\nulimit -s unlimited",
"metadata": {
- "tooltip": "\n Piz Eiger 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",
+ "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",
"template_variables": {
"label": {
- "default": "eiger-mc",
+ "default": "daint-mc",
"description": "A short name to identify the computer",
"type": "text",
"key_display": "Computer Label"
@@ -377,7 +377,7 @@
"computer-configure": {
"username": "{{ username }}",
"safe_interval": 10,
- "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat eiger.cscs.ch 22",
+ "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22",
"key_filename": "~/.ssh/cscs-key",
"key_policy": "AutoAddPolicy",
"metadata": {
@@ -396,10 +396,10 @@
"codes": {
"QuantumESPRESSO": {
"label": "{{ code_binary_name }}-{{ version }}",
- "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for eiger-mc",
+ "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc",
"default_calc_job_plugin": "quantumespresso.{{ code_binary_name }}",
- "filepath_executable": "/capstor/apps/cscs/eiger/easybuild/software/QuantumESPRESSO/{{ version }}-cpeIntel-21.12/bin/{{ code_binary_name }}.x",
- "prepend_text": "module load cray/21.12 cpeIntel/21.12\nmodule load QuantumESPRESSO/{{ version }}\n",
+ "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",
"append_text": "",
"metadata": {
"template_variables": {
@@ -419,19 +419,19 @@
"key_display": "QE version",
"options": [
"7.0",
- "7.2"
+ "7.1"
],
- "default": "7.2"
+ "default": "7.1"
}
}
}
},
"cp2k-9.1": {
- "label": "cp2k-psmp-9.1",
- "description": "CP2K 9.1 compiled by CSCS with cpeGNU 22.05",
+ "label": "cp2k-9.1",
+ "description": "CP2K 9.1 compiled by CSCS",
"default_calc_job_plugin": "cp2k",
- "filepath_executable": "/capstor/apps/cscs/eiger/easybuild/software/CP2K/9.1-cpeGNU-22.05/bin/cp2k.psmp",
- "prepend_text": "module load cray/22.05 cpeGNU/22.05\nmodule load CP2K/9.1\n\nexport OMP_NUM_THREADS=1\n",
+ "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": " "
}
}
@@ -439,39 +439,49 @@
"default": "mc"
},
"merlin.psi.ch": {
- "cpu": {
+ "gpu": {
"computer": {
"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": "\n Merlin HPC at PSI.\n
\n",
+ "tooltip": "\n Merlin HPC at PSI (gpu).\n
\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",
@@ -502,12 +512,12 @@
}
},
"codes": {
- "QuantumESPRESSO-7.3": {
- "label": "{{ code_binary_name }}-7.3",
- "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, CPU partition.",
+ "QuantumESPRESSO-7.0": {
+ "label": "{{ code_binary_name }}-7.0",
+ "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, GPU partition.",
"default_calc_job_plugin": "quantumespresso.{{ code_binary_name }}",
- "filepath_executable": "/opt/psi/MPI/qe/7.3.1/openmpi/4.1.5_slurm/gcc/13.1.0/bin/{{ code_binary_name }}.x",
- "prepend_text": "module load gcc/13.1.0 openmpi/4.1.5_slurm qe/7.3.1\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": {
@@ -526,12 +536,12 @@
}
}
},
- "QuantumESPRESSO-7.0": {
- "label": "{{ code_binary_name }}-7.0",
- "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, CPU partition.",
+ "QuantumESPRESSO-7.3": {
+ "label": "{{ code_binary_name }}-7.3",
+ "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, GPU partition.",
"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;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n",
+ "filepath_executable": "/opt/psi/MPI/qe/7.3.1/openmpi/4.1.4_slurm/nvhpc/23.5_cuda_12.1/bin/{{ code_binary_name }}.x",
+ "prepend_text": "module load nvhpc/23.5_cuda_12.1 openmpi/4.1.4_slurm qe/7.3.1\n",
"append_text": "",
"metadata": {
"template_variables": {
@@ -549,65 +559,42 @@
}
}
}
- },
- "phonopy-2.20.0": {
- "label": "phonopy-2.20.0",
- "computer": "merlin6-cpu",
- "default_calc_job_plugin": "phonopy.phonopy",
- "description": "The phonopy code containerized mainly for merlin-psi cluster, CPU partition.",
- "engine_command": "apptainer exec {image_name}",
- "filepath_executable": "/opt/conda/bin/phonopy",
- "image_name": "docker://mikibonacci/phonopy-2.20.0:amd64",
- "prepend_text": "export APPTAINER_BINDPATH=$PWD",
- "append_text": "",
- "use_double_quotes": false,
- "wrap_cmdline_params": false
}
}
},
- "gpu": {
+ "cpu": {
"computer": {
"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": "\n Merlin HPC at PSI (gpu).\n
\n",
+ "tooltip": "\n Merlin HPC at PSI.\n
\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",
@@ -638,12 +625,12 @@
}
},
"codes": {
- "QuantumESPRESSO-7.3": {
- "label": "{{ code_binary_name }}-7.3",
- "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, GPU partition.",
+ "QuantumESPRESSO-7.0": {
+ "label": "{{ code_binary_name }}-7.0",
+ "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, CPU partition.",
"default_calc_job_plugin": "quantumespresso.{{ code_binary_name }}",
- "filepath_executable": "/opt/psi/MPI/qe/7.3.1/openmpi/4.1.4_slurm/nvhpc/23.5_cuda_12.1/bin/{{ code_binary_name }}.x",
- "prepend_text": "module load nvhpc/23.5_cuda_12.1 openmpi/4.1.4_slurm qe/7.3.1\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": {
@@ -662,12 +649,25 @@
}
}
},
- "QuantumESPRESSO-7.0": {
- "label": "{{ code_binary_name }}-7.0",
- "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, GPU partition.",
+ "phonopy-2.20.0": {
+ "label": "phonopy-2.20.0",
+ "computer": "merlin6-cpu",
+ "default_calc_job_plugin": "phonopy.phonopy",
+ "description": "The phonopy code containerized mainly for merlin-psi cluster, CPU partition.",
+ "engine_command": "apptainer exec {image_name}",
+ "filepath_executable": "/opt/conda/bin/phonopy",
+ "image_name": "docker://mikibonacci/phonopy-2.20.0:amd64",
+ "prepend_text": "export APPTAINER_BINDPATH=$PWD",
+ "append_text": "",
+ "use_double_quotes": false,
+ "wrap_cmdline_params": false
+ },
+ "QuantumESPRESSO-7.3": {
+ "label": "{{ code_binary_name }}-7.3",
+ "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, CPU partition.",
"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;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n",
+ "filepath_executable": "/opt/psi/MPI/qe/7.3.1/openmpi/4.1.5_slurm/gcc/13.1.0/bin/{{ code_binary_name }}.x",
+ "prepend_text": "module load gcc/13.1.0 openmpi/4.1.5_slurm qe/7.3.1\n",
"append_text": "",
"metadata": {
"template_variables": {
@@ -688,6 +688,6 @@
}
}
},
- "default": "cpu"
+ "default": "gpu"
}
}
\ No newline at end of file