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Bug #3230

mdrun-test -ntmpi 2 deadlock in calculateForces in density fitting

Added by Berk Hess 10 months ago. Updated 9 months ago.

Status:
Closed
Priority:
Normal
Category:
testing
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

Only one rank ends up in calculateForces in the density fitting code, which causes the test to hang.

I don't know if this is due to a bug in the setup of the test or in the density fitting code.


Related issues

Has duplicate GROMACS - Bug #3161: mdrun-test hangs with -ntmpi2 Closed

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

History

#1 Updated by Test User 10 months ago

  • Status changed from New to Resolved

#2 Updated by Paul Bauer 9 months ago

  • Status changed from Resolved to Closed

#3 Updated by Paul Bauer 9 months ago

  • Has duplicate Bug #3161: mdrun-test hangs with -ntmpi2 added

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