plumed / plumed2

Development version of plumed 2
https://www.plumed.org
GNU Lesser General Public License v3.0
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Removed second build of active atom list to address issue #1025 #1027

Closed gtribello closed 4 months ago

gtribello commented 4 months ago
Description

@GiovanniBussi I think this change should give your speed up on the input you discussed in #1025. This also ensures that the code still works when you run with DomainDecomposition, however.

Target release

I would like my code to appear in release 2.10

Type of contribution
Copyright
Tests
GiovanniBussi commented 4 months ago

@gtribello makes sense. It's however going to impact the MPI version, because in that case the function will be called.

I would merge this, then I'll be back when I will have done MPI tests :-)

gtribello commented 4 months ago

OK. I have some ideas as to what we can do to get this also working with the domain decomposition. They are more complicated to implement, however, so I would like some evidence that they will actually lead to measurable speedup before starting on them.