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Feature #2034

Task #1587: improve the configurability of regression tests

Unit tests for bonded forces

Added by David van der Spoel almost 4 years ago. Updated about 1 year ago.

Status:
New
Priority:
Normal
Assignee:
David van der Spoel
Category:
mdrun
Target version:
future
Difficulty:
hard
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Description

As part of moving away from tedious testing of forces using regression tests (or as a complement to it) it would be good to have unit tests for bonded forces. They can be built up in part, say one function at a time to have not too much code to check.

Related issues

Related to GROMACS - Task #2795: Incorporate regressiontests into core gromacsNew
Related to GROMACS - Task #2686: add tests for gpu bonded interactionsNew

Associated revisions

Revision 10ad6f53 (diff)
Added by David van der Spoel over 3 years ago

Added first tests of bonded force functions.

Tests for bond_angle and dih_angle functions.
Some tests for bondeds, angles and dihedrals.
Part of #2034

Change-Id: I53835ff6fea98e8163505126d347150b64262770

Revision 65e7f798 (diff)
Added by David van der Spoel over 1 year ago

Added low-level tests for improper dihedrals.

Also first try at implementing tests of the free
energy calculations.

Part of #2034

Change-Id: Ie8f244059fcf914d860f57e5f66dc76997904638

History

#1 Updated by Erik Lindahl almost 4 years ago

  • Tracker changed from Bug to Feature

Changed to new feature, since it's not a bug.

#2 Updated by Mark Abraham almost 4 years ago

  • Parent task set to #1587
  • Difficulty hard added
  • Difficulty deleted (simple)

Indeed. I have some WIP lying around somewhere, if/when I get time to code again.

#3 Updated by Gerrit Code Review Bot almost 4 years ago

Gerrit received a related patchset '1' for Issue #2034.
Uploader: David van der Spoel ()
Change-Id: I53835ff6fea98e8163505126d347150b64262770
Gerrit URL: https://gerrit.gromacs.org/6123

#4 Updated by Mark Abraham about 3 years ago

  • Target version changed from 2018 to 2019

#5 Updated by Mark Abraham almost 2 years ago

  • Target version changed from 2019 to future

#6 Updated by Mark Abraham over 1 year ago

  • Related to Task #2795: Incorporate regressiontests into core gromacs added

#7 Updated by Gerrit Code Review Bot over 1 year ago

Gerrit received a related patchset '1' for Issue #2034.
Uploader: David van der Spoel ()
Change-Id: gromacs~master~Ie8f244059fcf914d860f57e5f66dc76997904638
Gerrit URL: https://gerrit.gromacs.org/8913

#8 Updated by Szilárd Páll over 1 year ago

  • Related to Task #2686: add tests for gpu bonded interactions added

#9 Updated by Szilárd Páll about 1 year ago

We've had a nightly test breakage since February, can you please look into this:
http://jenkins.gromacs.org/job/Matrix_Nightly_master/661/

#10 Updated by David van der Spoel about 1 year ago

Is that on the GPU only? Works in single and double on a CPU for me.

#11 Updated by Szilárd Páll about 1 year ago

No these are CPU-only runs, the linked failing test's configuration is "icc-19 mpi release simd=avx2_256 no-hwloc host=bs_nix1310".

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