Project

General

Profile

Bug #3217

AWH with local-boltzmann gives Assertion failed in gmx::BiasState::warnForHistogramAnomalies

Added by Magnus Lundborg 10 months ago. Updated 10 months ago.

Status:
Closed
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
Close

Description

When running AWH with local-boltzmann target on step 0 I get:

Program: gmx mdrun, version 2019.5-dev-20191125-b90711b509
Source file: src/gromacs/awh/biasstate.cpp (line 368)
Function: gmx::BiasState::warnForHistogramAnomalies(const gmx::Grid&, int, double, FILE*, int) const::<lambda()>
MPI rank: 1 (out of 32)

Assertion failed:
Condition: sumVisits > 0
We should have visits

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

I'm running 32 walkers. I can run the same system with a constant target distribution. The GROMACS version I'm running is from Gerrit 14463 before it was merged to release-2019.

grompp.mdp (3.8 KB) grompp.mdp Magnus Lundborg, 11/28/2019 08:52 AM
topol.tpr (1.1 MB) topol.tpr Magnus Lundborg, 11/28/2019 08:52 AM

Associated revisions

Revision 6dd2746d (diff)
Added by Berk Hess 10 months ago

Remove assertion failure in AWH without initial stage

When not using the initial stage in AWH, we should not check
for coverage and histogram anomalies at step 0.

Fixes #3217

Change-Id: Iee19c4740c02ce56c0b43ad89efb6e37f4ad1a0d

History

#1 Updated by Berk Hess 10 months ago

Does it work with a single walker?

#2 Updated by Magnus Lundborg 10 months ago

No, I got the same error.

#3 Updated by Magnus Lundborg 10 months ago

I realised I'm not sure it's on step 0. It might be one of the first steps.

#4 Updated by Berk Hess 10 months ago

  • Status changed from New to Fix uploaded
  • Target version set to 2019.5

#5 Updated by Berk Hess 10 months ago

  • Status changed from Fix uploaded to Resolved

#6 Updated by Paul Bauer 10 months ago

  • Status changed from Resolved to Closed

Also available in: Atom PDF