jobqueues.localqueue module#

class jobqueues.localqueue.LocalCPUQueue#

Bases: _LocalQueue

Local CPU machine queue system

Parameters
  • datadir (str, default=None) – The path in which to store completed trajectories.

  • copy (list, default=’*.xtc’) – A list of file names or globs for the files to copy to datadir

  • ncpu (int, default=1) – Number of CPU threads per job that the queue will use.

  • maxcpu (int) – Number of CPU threads available to this queue. By default, it takes the all the CPU thread of the machine.

  • memory (int) – The amount of RAM memory available (in MiB). By default, it will be calculated from total amount of memory and the number of devices

  • rubric: (..) – Methods:

  • autoautosummary: (..) – jobqueues.localqueue.LocalCPUQueue: :methods:

  • rubric: – Attributes:

  • autoautosummary: – jobqueues.localqueue.LocalCPUQueue: :attributes:

property memory#

Subclasses need to have this property. This property is expected to return a integer in MiB

property ncpu#

Subclasses need to have this property

property ngpu#

Subclasses need to have this property

class jobqueues.localqueue.LocalGPUQueue(_configapp=None, _configfile=None)#

Bases: _LocalQueue

Local machine queue system

The CUDA_VISIBLE_DEVICES environment variable is taken into account when determining the devices to use.

Parameters
  • datadir (str, default=None) – The path in which to store completed trajectories.

  • copy (list, default=’*.xtc’) – A list of file names or globs for the files to copy to datadir

  • ngpu (int, default=None) – Number of GPU devices that the queue will use. Each simulation will be run on a different GPU. The queue will use the first ngpu devices of the machine. Mutually exclusive with devices.

  • devices (list, default=None) – A list of GPU device indexes on which the queue is allowed to run simulations. Mutually exclusive with ngpu

  • memory (int, default=None) – The amount of RAM memory available for each job. If None, it will be guessed from total amount of memory and the number of devices

Methods

Attributes

property memory#

Subclasses need to have this property. This property is expected to return a integer in MiB

property ncpu#

Subclasses need to have this property

property ngpu#

Subclasses need to have this property