Parallel Temper fix and example #333
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This fixes several problems with random number states that would cause MPI deadlocks. Support for fluctuating particles is temporarily disabled. Test notebook added for running an 1D system with and without tempering. Still needs to be added as a test target. Partial refactoring of ParallelTempering but still plenty of things to improve in terms of safety and clarity
This also adds `SpaceFactory::makeWater()` used in the unittest.
rc83
pushed a commit
to rc83/faunus
that referenced
this pull request
Dec 15, 2020
This fixes several problems with random number states that would cause MPI deadlocks. Support for fluctuating particles is temporarily disabled. Test notebook added for running an 1D system with and without tempering. Still needs to be added as a test target. Partial refactoring of ParallelTempering but still plenty of things to improve in terms of safety and clarity. * Add temperature scale to 2D example energy * Resurrect parallel tempering move * Add missing macro guard for MPI * Update mass centers * Add particle update function to Space * Add unit test to Space::updateParticle() * Adds `SpaceFactory::makeWater()` used in the unittest. * Change order of volume/particle update * Rearrange updateParticles test case * Fix hexagonal prism failing test * Add 'temper' to test suite w. statistical test
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Resurrect Parallel Tempering