QueueWorkerResources
- class openff.evaluator.backends.QueueWorkerResources(number_of_threads=1, number_of_gpus=0, preferred_gpu_toolkit=None, preferred_gpu_precision=None, per_thread_memory_limit=1 * unit.gigabytes, wallclock_time_limit='01:00')[source]
An extended resource object with properties specific to calculations which will run on queue based resources, such as LSF, PBS or SLURM.
- __init__(number_of_threads=1, number_of_gpus=0, preferred_gpu_toolkit=None, preferred_gpu_precision=None, per_thread_memory_limit=1 * unit.gigabytes, wallclock_time_limit='01:00')[source]
Constructs a new ComputeResources object.
Notes
Both the requested number_of_threads and the number_of_gpus must be less than or equal to the number of threads (/cpus/cores) and GPUs available to each compute node in the cluster respectively, such that a single worker is able to be accommodated by a single compute node.
- Parameters
per_thread_memory_limit (openmm.unit.Quantity) – The maximum amount of memory available to each thread.
wallclock_time_limit (str) – The maximum amount of wall clock time that a worker can run for. This should be a string of the form HH:MM where HH is the number of hours and MM the number of minutes
Methods
__init__([number_of_threads, ...])Constructs a new ComputeResources object.
Attributes
The indices of the GPUs to run on.
The number of GPUs available to a calculation worker.
The number of threads available to a calculation worker.
The maximum amount of memory available to each thread, such that the total memory limit will be per_cpu_memory_limit * number_of_threads.
The preferred precision level to use when running on GPUs.
The preferred toolkit to use when running on GPUs.
The maximum amount of wall clock time that a worker can run for.
- property per_thread_memory_limit
The maximum amount of memory available to each thread, such that the total memory limit will be per_cpu_memory_limit * number_of_threads.
- Type
openmm.unit.Quantity
- property wallclock_time_limit
The maximum amount of wall clock time that a worker can run for. This should be a string of the form HH:MM where HH is the number of hours and MM the number of minutes
- Type
- class GPUPrecision(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)
An enumeration of the different precision for GPU calculations.
- class GPUToolkit(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)
An enumeration of the different GPU toolkits to make available to different calculations.
- property gpu_device_indices
The indices of the GPUs to run on. This is purely an internal implementation detail and should not be relied upon externally.
- Type