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Revise the user resource selection. (#96)
- The user can only specify the total number of MPI tasks. - The number of nodes is automatically determined from the selected code. - The number of total number of MPI tasks is automatically adjusted based on the selected structure. - Warn if the user would run with more than one MPI task on the localhost. - Emit resource warnings based on the code and structure selection.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
|
|
@@ -4,6 +4,7 @@ | |
| * Carl Simon Adorf <[email protected]> | ||
| """ | ||
| from math import ceil | ||
| from pprint import pformat | ||
|
|
||
| import ipywidgets as ipw | ||
|
|
@@ -251,9 +252,13 @@ def __init__(self, **kwargs): | |
| class SubmitQeAppWorkChainStep(ipw.VBox, WizardAppWidgetStep): | ||
| """Step for submission of a bands workchain.""" | ||
|
|
||
| # The app will issue a warning to the user if the ratio between the total | ||
| # number of sites and the total number of CPUs is larger than this value: | ||
| MAX_NUM_SITES_PER_CPU_WARN_THRESHOLD = 6 | ||
| # This number provides a rough estimate for how many MPI tasks are needed | ||
| # for a given structure. | ||
| NUM_SITES_PER_MPI_TASK_DEFAULT = 6 | ||
|
|
||
| # Warn the user if they are trying to run calculations for a large | ||
| # structure on localhost. | ||
| RUN_ON_LOCALHOST_NUM_SITES_WARN_THRESHOLD = 10 | ||
|
|
||
| input_structure = traitlets.Instance(StructureData, allow_none=True) | ||
| process = traitlets.Instance(WorkChainNode, allow_none=True) | ||
|
|
@@ -273,7 +278,9 @@ def __init__(self, **kwargs): | |
| self._setup_builder_parameters_update() | ||
|
|
||
| self.codes_selector.pw.observe(self._update_state, "selected_code") | ||
| self.codes_selector.pw.observe(self._update_cpus_per_node, "selected_code") | ||
| self.codes_selector.pw.observe( | ||
| self._set_num_mpi_tasks_to_default, "selected_code" | ||
| ) | ||
|
|
||
| self.tab = ipw.Tab( | ||
| children=[ | ||
|
|
@@ -361,7 +368,7 @@ def _update_state(self, _=None): | |
| <div class="alert alert-{alert_class} alert-dismissible"> | ||
| <a href="#" class="close" data-dismiss="alert" aria-label="close">×</a> | ||
| <span class="closebtn" onclick="this.parentElement.style.display='none';">×</span> | ||
| {message} | ||
| <strong>{message}</strong> | ||
| </div>""" | ||
|
|
||
| def _show_alert_message(self, message, alert_class="info"): | ||
|
|
@@ -372,42 +379,72 @@ def _show_alert_message(self, message, alert_class="info"): | |
| ) | ||
| ) | ||
|
|
||
| def _get_default_cpus_per_node(self): | ||
| """Determine the default number of cpus per node based on the code configuration.""" | ||
| def _get_default_num_mpi_tasks(self): | ||
| """Determine a reasonable value for the number of MPI tasks for the selected structure.""" | ||
| if self.codes_selector.pw.selected_code: | ||
| selected_code = self.codes_selector.pw.selected_code | ||
| return selected_code.computer.metadata["default_mpiprocs_per_machine"] | ||
| num_sites = len(self.input_structure.sites) if self.input_structure else 1 | ||
| num_mpi_tasks = max( | ||
| 1, ceil(num_sites / self.NUM_SITES_PER_MPI_TASK_DEFAULT) | ||
| ) | ||
| return num_mpi_tasks | ||
|
|
||
| return 1 | ||
|
|
||
| def _update_cpus_per_node(self, change): | ||
| """Update the configured cpus per node based on the current code selection.""" | ||
| if change["new"]: | ||
| current_value = self.resources_config.cpus_per_node.value | ||
| new_value = self._get_default_cpus_per_node() | ||
| self.resources_config.cpus_per_node.max = new_value | ||
| if current_value != new_value: | ||
| self.resources_config.cpus_per_node.value = new_value | ||
| self._show_alert_message( | ||
| "The number cpus per node was automatically adjusted to " | ||
| f"the number of cores per node for the selected code ({new_value})." | ||
| ) | ||
| self._check_resources() | ||
| def _set_num_mpi_tasks_to_default(self, _=None): | ||
| """Set the number of MPI tasks to a reasonable value for the selected structure.""" | ||
| self.resources_config.num_mpi_tasks.value = self._get_default_num_mpi_tasks() | ||
| self._check_resources() | ||
|
|
||
| def _check_resources(self): | ||
| """Check whether the currently selected resources will be sufficient and warn if not.""" | ||
| if self.input_structure: | ||
| num_sites = len(self.input_structure.sites) | ||
| num_cpus = self.resources_config.total_num_cpus.value | ||
| if num_sites // num_cpus > self.MAX_NUM_SITES_PER_CPU_WARN_THRESHOLD: | ||
| self._show_alert_message( | ||
| "The ratio of the number of sites in the selected structure " | ||
| f"({num_sites}) and the number of total CPUs available for the " | ||
| f"calculations ({num_cpus}) is very large. Consider to increase " | ||
| "the number of cores or nodes and select a code running on a " | ||
| 'larger computer if necessary (see the "Codes & Resources" tab).', | ||
| alert_class="warning", | ||
| ) | ||
| self.expert_mode = True | ||
| num_mpi_tasks = self.resources_config.num_mpi_tasks.value | ||
| on_localhost = ( | ||
| self.codes_selector.pw.selected_code.computer.get_hostname() == "localhost" | ||
| ) | ||
| if self.codes_selector.pw.selected_code and on_localhost and num_mpi_tasks > 1: | ||
| self._show_alert_message( | ||
| "The selected code would be executed on the local host, but " | ||
| "the number of MPI tasks is larger than one. Please review " | ||
| "the configuration and consider to select a code that runs " | ||
| 'on a larger system if necessary (see the "Codes & ' | ||
| 'Resources" tab).', | ||
| alert_class="warning", | ||
| ) | ||
| self.expert_mode = True | ||
| elif ( | ||
| self.input_structure | ||
| and on_localhost | ||
| and len(self.input_structure.sites) | ||
| > self.RUN_ON_LOCALHOST_NUM_SITES_WARN_THRESHOLD | ||
| ): | ||
| self._show_alert_message( | ||
| "The selected code would be executed on the local host, but the " | ||
| "number of sites of the selected structure is relatively large. " | ||
| "Consider to select a code that runs on a larger system if " | ||
| 'necessary (see the "Codes & Resources" tab).', | ||
| alert_class="warning", | ||
| ) | ||
| self.expert_mode = True | ||
|
|
||
| def _get_cpus_per_node(self): | ||
| """Determine the default number of CPUs per node based on the code configuration.""" | ||
| if self.codes_selector.pw.selected_code: | ||
| selected_code = self.codes_selector.pw.selected_code | ||
| return selected_code.computer.metadata["default_mpiprocs_per_machine"] | ||
| return 1 | ||
|
|
||
| def _determine_resources(self): | ||
| """Calculate the number of nodes and tasks per node.""" | ||
| cpus_per_node = self._get_cpus_per_node() | ||
| num_mpi_tasks_selected = self.resources_config.num_mpi_tasks.value | ||
|
|
||
| num_nodes = max(1, ceil(num_mpi_tasks_selected / cpus_per_node)) | ||
| num_mpi_tasks_per_node = ceil(num_mpi_tasks_selected / num_nodes) | ||
|
|
||
| return { | ||
| "num_machines": num_nodes, | ||
| "num_mpiprocs_per_machine": num_mpi_tasks_per_node, | ||
| } | ||
|
|
||
| @traitlets.observe("state") | ||
| def _observe_state(self, change): | ||
|
|
@@ -422,7 +459,7 @@ def _observe_state(self, change): | |
| def _observe_input_structure(self, change): | ||
| self.set_trait("builder_parameters", self._default_builder_parameters()) | ||
| self._update_state() | ||
| self._check_resources() | ||
| self._set_num_mpi_tasks_to_default() | ||
|
|
||
| @traitlets.observe("process") | ||
| def _observe_process(self, change): | ||
|
|
@@ -550,10 +587,7 @@ def submit(self, _=None): | |
| if not run_bands: | ||
| builder.pop("bands") | ||
|
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||
| resources = { | ||
| "num_machines": self.resources_config.number_of_nodes.value, | ||
| "num_mpiprocs_per_machine": self.resources_config.cpus_per_node.value, | ||
| } | ||
| resources = self._determine_resources() | ||
| update_resources(builder, resources) | ||
|
|
||
| self.process = submit(builder) | ||
|
|
||
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