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Feature #3138

Task #2045: API design and language bindings

Feature #2994: Data flow topology in gmxapi 2020

Improve ensemble support in Context specification.

Added by Eric Irrgang about 1 month ago. Updated about 1 month ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
-
Target version:
-
Difficulty:
uncategorized
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Description

For the first GROMACS 2020 beta, the Context implementations in gmxapi.operation are very minimal. Ensemble awareness is minimal and only serial execution of operations for each ensemble members is supported. (Note that gmxapi.simulation.mdrun uses the legacy gmxapi.simulation.context module for parallel execution of ensemble simulations.)

In conjunction with supporting parallel execution, we should expand the interface between Context and operations to describe coscheduling requirements and data locality issues.

Additionally, we need to improve the interaction between Contexts, such as with subscribability of Futures.

This is also related to data shaping issues (#2994) and management of working files.

Some operations (e.g. scatter(), gather() and reduce()) will need to be incorporated into the Context specification, and existing implementations in gmxapi.operation will no longer be standalone functions.


Related issues

Blocked by GROMACS - Task #3139: gmxapi Futures should be subscribableNew

History

#1 Updated by Eric Irrgang about 1 month ago

  • Description updated (diff)

#2 Updated by Eric Irrgang about 1 month ago

  • Blocked by Task #3139: gmxapi Futures should be subscribable added

#3 Updated by Eric Irrgang about 1 month ago

gather() does not yet support input resulting directly from scatter(), which produces an EnsembleDataSource instead of a Future with ensemble width. As a workaround, one could call EnsembleDataSource.node() for each member to get a Future, and call Future.result() to get the elements of an array.

#4 Updated by Eric Irrgang about 1 month ago

  • Description updated (diff)

#5 Updated by Eric Irrgang about 1 month ago

  • Private changed from Yes to No

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