HI,
I am trying to follow the instruction on aiida-quantumespresso, Running a pw.x calculation — aiida-quantumespresso documentation. But I meet a same problem as this google group(https://groups.google.com/g/aiidausers/c/aFO8x2jV0-8) , but I cannot find the answer.
It seems the plugin aiida-quantumespresso, code pw.x, and pseudo-potential are all properly installed, but when I try to run via CLI or verdi shell, it reports "aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
"
yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$ aiida-pseudo install sssp --from-download SSSP_1.3_PBE_efficiency.aiida_pseudo
Report: unpacking archive and parsing pseudos... [OK]
Success: installed `SSSP/1.3/PBE/efficiency` containing 103 pseudopotentials.
2024-02-02 19:16:15.221 CST [43875] LOG: unexpected EOF on client connection with an open transaction
(aiida_QE) yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$ verdi code list
|Full label Pk Entry point
------------ ---- -------------------
add@tutor 5 core.code.installed
pw@localhost 130 core.code.installed
Use `verdi code show IDENTIFIER` to see details for a code
i(aiida_QE) yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$ aiida-pseudo list
Label Type string Count
----------------------------------- ------------------------- -------
PseudoDojo/0.4/PBE/SR/standard/psp8 pseudo.family.pseudo_dojo 72
SSSP/1.3/PBEsol/efficiency pseudo.family.sssp 103
SSSP/1.3/PBE/efficiency pseudo.family.sssp 103
(aiida_QE) yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$ aiida-quantumespresso calculation launch pw -X pw@locahost -F SSSP/1.3/PBE/efficiency
Usage: aiida-quantumespresso calculation launch pw [OPTIONS]
Try 'aiida-quantumespresso calculation launch pw -h' for help.
Error: Invalid value for '-X' / '--code': no Code found with LABEL<pw@locahost>: No result was found
(aiida_QE) yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$ aiida-quantumespresso calculation launch pw -X pw@localhost -F SSSP/1.3/PBE/efficiency
Running a PwCalculation...
Error: Exception whilst using transport:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload
calc_info = process.presubmit(folder)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 897, in presubmit
job_tmpl.job_resource = scheduler.create_job_resource(**resources) # type: ignore[arg-type]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/scheduler.py", line 125, in create_job_resource
return cls._job_resource_class(**kwargs) # pylint: disable=not-callable
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 177, in __init__
resources = self.validate_resources(**kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 149, in validate_resources
raise ValueError(
ValueError: At least two among `num_machines`, `num_mpiprocs_per_machine` or `tot_num_mpiprocs` must be specified.
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/transports.py", line 110, in request_transport
yield transport_request.future
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 93, in do_upload
raise PreSubmitException('exception occurred in presubmit call') from exception
aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
Report: [319|PwCalculation|on_except]: Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload
calc_info = process.presubmit(folder)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 897, in presubmit
job_tmpl.job_resource = scheduler.create_job_resource(**resources) # type: ignore[arg-type]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/scheduler.py", line 125, in create_job_resource
return cls._job_resource_class(**kwargs) # pylint: disable=not-callable
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 177, in __init__
resources = self.validate_resources(**kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 149, in validate_resources
raise ValueError(
ValueError: At least two among `num_machines`, `num_mpiprocs_per_machine` or `tot_num_mpiprocs` must be specified.
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 1218, in step
next_state = await self._run_task(self._state.execute)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 567, in _run_task
result = await coro(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 499, in execute
skip_submit = await self._launch_task(task_upload_job, self.process, transport_queue)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 616, in _launch_task
result = await self._task
^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/asyncio/tasks.py", line 339, in __wakeup
future.result()
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 141, in execute_coroutine
result = await coro(future)
^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 103, in task_upload_job
skip_submit = await exponential_backoff_retry(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 209, in exponential_backoff_retry
result = await coro()
^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 93, in do_upload
raise PreSubmitException('exception occurred in presubmit call') from exception
aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload
calc_info = process.presubmit(folder)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 897, in presubmit
job_tmpl.job_resource = scheduler.create_job_resource(**resources) # type: ignore[arg-type]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/scheduler.py", line 125, in create_job_resource
return cls._job_resource_class(**kwargs) # pylint: disable=not-callable
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 177, in __init__
resources = self.validate_resources(**kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 149, in validate_resources
raise ValueError(
ValueError: At least two among `num_machines`, `num_mpiprocs_per_machine` or `tot_num_mpiprocs` must be specified.
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/bin/aiida-quantumespresso", line 10, in <module>
sys.exit(cmd_root())
^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1157, in __call__
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/cmdline/utils/decorators.py", line 81, in wrapper
return wrapped(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida_quantumespresso/cli/calculations/pw.py", line 121, in launch_calculation
launch.launch_process(CalculationFactory('quantumespresso.pw'), daemon, **inputs)
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida_quantumespresso/cli/utils/launch.py", line 34, in launch_process
_, node = launch.run_get_node(process, **inputs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/launch.py", line 65, in run_get_node
return runner.run_get_node(process, inputs, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/runners.py", line 290, in run_get_node
result, node = self._run(process, inputs, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/runners.py", line 260, in _run
process_inited.execute()
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 86, in func_wrapper
return func(self, *args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 1197, in execute
return self.future().result()
^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 1218, in step
next_state = await self._run_task(self._state.execute)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 567, in _run_task
result = await coro(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 499, in execute
skip_submit = await self._launch_task(task_upload_job, self.process, transport_queue)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 616, in _launch_task
result = await self._task
^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/asyncio/tasks.py", line 339, in __wakeup
future.result()
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 141, in execute_coroutine
result = await coro(future)
^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 103, in task_upload_job
skip_submit = await exponential_backoff_retry(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 209, in exponential_backoff_retry
result = await coro()
^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 93, in do_upload
raise PreSubmitException('exception occurred in presubmit call') from exception
aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
(aiida_QE) yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$ 2024-02-02 19:18:18.256 CST [6015] LOG: checkpoint starting: time
2024-02-02 19:18:27.978 CST [6015] LOG: checkpoint complete: wrote 100 buffers (0.6%); 0 WAL file(s) added, 0 removed, 1 recycled; write=9.716 s, sync=0.003 s, total=9.722 s; sync files=55, longest=0.001 s, average=0.001 s; distance=672 kB, estimate=672 kB
(aiida_QE) yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$ aiida-quantumespresso calculation launch pw -X pw@localhost -F SSSP/1.3/PBEsol/efficiency
Running a PwCalculation...
Error: Exception whilst using transport:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload
calc_info = process.presubmit(folder)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 897, in presubmit
job_tmpl.job_resource = scheduler.create_job_resource(**resources) # type: ignore[arg-type]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/scheduler.py", line 125, in create_job_resource
return cls._job_resource_class(**kwargs) # pylint: disable=not-callable
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 177, in __init__
resources = self.validate_resources(**kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 149, in validate_resources
raise ValueError(
ValueError: At least two among `num_machines`, `num_mpiprocs_per_machine` or `tot_num_mpiprocs` must be specified.
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/transports.py", line 110, in request_transport
yield transport_request.future
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 93, in do_upload
raise PreSubmitException('exception occurred in presubmit call') from exception
aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
Report: [322|PwCalculation|on_except]: Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload
calc_info = process.presubmit(folder)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 897, in presubmit
job_tmpl.job_resource = scheduler.create_job_resource(**resources) # type: ignore[arg-type]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/scheduler.py", line 125, in create_job_resource
return cls._job_resource_class(**kwargs) # pylint: disable=not-callable
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 177, in __init__
resources = self.validate_resources(**kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 149, in validate_resources
raise ValueError(
ValueError: At least two among `num_machines`, `num_mpiprocs_per_machine` or `tot_num_mpiprocs` must be specified.
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 1218, in step
next_state = await self._run_task(self._state.execute)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 567, in _run_task
result = await coro(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 499, in execute
skip_submit = await self._launch_task(task_upload_job, self.process, transport_queue)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 616, in _launch_task
result = await self._task
^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/asyncio/tasks.py", line 339, in __wakeup
future.result()
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 141, in execute_coroutine
result = await coro(future)
^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 103, in task_upload_job
skip_submit = await exponential_backoff_retry(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 209, in exponential_backoff_retry
result = await coro()
^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 93, in do_upload
raise PreSubmitException('exception occurred in presubmit call') from exception
aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 91, in do_upload
calc_info = process.presubmit(folder)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/calcjob.py", line 897, in presubmit
job_tmpl.job_resource = scheduler.create_job_resource(**resources) # type: ignore[arg-type]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/scheduler.py", line 125, in create_job_resource
return cls._job_resource_class(**kwargs) # pylint: disable=not-callable
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 177, in __init__
resources = self.validate_resources(**kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/schedulers/datastructures.py", line 149, in validate_resources
raise ValueError(
ValueError: At least two among `num_machines`, `num_mpiprocs_per_machine` or `tot_num_mpiprocs` must be specified.
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/yang/miniforge3/envs/aiida_QE/bin/aiida-quantumespresso", line 10, in <module>
sys.exit(cmd_root())
^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1157, in __call__
return self.main(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1078, in main
rv = self.invoke(ctx)
^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1688, in invoke
return _process_result(sub_ctx.command.invoke(sub_ctx))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 1434, in invoke
return ctx.invoke(self.callback, **ctx.params)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/click/core.py", line 783, in invoke
return __callback(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/cmdline/utils/decorators.py", line 81, in wrapper
return wrapped(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida_quantumespresso/cli/calculations/pw.py", line 121, in launch_calculation
launch.launch_process(CalculationFactory('quantumespresso.pw'), daemon, **inputs)
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida_quantumespresso/cli/utils/launch.py", line 34, in launch_process
_, node = launch.run_get_node(process, **inputs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/launch.py", line 65, in run_get_node
return runner.run_get_node(process, inputs, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/runners.py", line 290, in run_get_node
result, node = self._run(process, inputs, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/runners.py", line 260, in _run
process_inited.execute()
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 86, in func_wrapper
return func(self, *args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 1197, in execute
return self.future().result()
^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 1218, in step
next_state = await self._run_task(self._state.execute)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/plumpy/processes.py", line 567, in _run_task
result = await coro(*args, **kwargs)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 499, in execute
skip_submit = await self._launch_task(task_upload_job, self.process, transport_queue)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 616, in _launch_task
result = await self._task
^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/asyncio/tasks.py", line 339, in __wakeup
future.result()
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 141, in execute_coroutine
result = await coro(future)
^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 103, in task_upload_job
skip_submit = await exponential_backoff_retry(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/utils.py", line 209, in exponential_backoff_retry
result = await coro()
^^^^^^^^^^^^
File "/home/yang/miniforge3/envs/aiida_QE/lib/python3.11/site-packages/aiida/engine/processes/calcjobs/tasks.py", line 93, in do_upload
raise PreSubmitException('exception occurred in presubmit call') from exception
aiida.engine.processes.calcjobs.tasks.PreSubmitException: exception occurred in presubmit call
(aiida_QE) yang@yang-Inspiron-3670:~/AiiDA/tutorial_pseudo/sssp$
I am not sure what the problem is…
I really appreciate it if anyone can help.
Sincerely,
Dr. Guoyu Yang
Lecturer
Jimei Univ, School of Science, Digital Fujian Big Data Modeling and Intelligent Computing Institute
185 Yinjiang Rd.,
Jimei District, Xiamen,361021
Fujian, China
E-mail: 201961000100@jmu.edu.cn