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Task #3235

Run mdrun-test in parallel and make sure they tests test critical quantities like energy conservation

Added by Christian Blau 10 months ago.

Status:
New
Priority:
Normal
Category:
mdrun
Difficulty:
uncategorized
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Description

Currently it is not possible to run mdrun-test in parallel, due to IMD not allowing to run in parallel. None of the tests seem to be explicitly designed to run in parallel.

mdrun integration tests however, should always make sure that they succeed in parallel and also test against numbers that might be affected (like energies over the trajectory).

Note that these are different from mdrun-mpi-test, that tests the mpi-specific behaviour.


Checklist

  • establish that mdrun-test -np 2 runs successfully

Associated revisions

Revision 11395f38 (diff)
Added by Test User 10 months ago

Fix densityfitting stalling and energies

Density guided simulations would stall when there were no atoms on a
node. Further, the energy contributions were added for every
participating node, resulting in wrong energies.

Both issues are fixed with this patch.

fixes: #3230
refs: #3235

Change-Id: Iab773993fb3f98bd154acaa1d3971e655182a2b2

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