More robust condition to decide when biases run on thread 0 #694
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acmnpv
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Oct 25, 2024
All changes are limited to the copy of the library in `src/external/colvars`. The following is a list of relevant pull requests (bugfixes only) in the library's repository: - 728 Fix undefined behavior when getting the current working directory from std::filesystem Colvars/colvars#728 (@giacomofiorin) - 724 Fix gradients and metric functions of distanceDir Colvars/colvars#724 (@giacomofiorin) - 715 Add missing rotation in orientation component Colvars/colvars#715 (@giacomofiorin) - 713 fix: try to solve #87 for non-scala components Colvars/colvars#713 (@HanatoK) - 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off Colvars/colvars#706 (@alphataubio) - 694 More robust condition to decide when biases run on thread 0 Colvars/colvars#694 (@giacomofiorin) - 675 Fix initialization of histogram output files and move it to the right place Colvars/colvars#675 (@giacomofiorin) Authors: @alphataubio, @giacomofiorin, @HanatoK
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See #638 (review)
In the interest of time I opted for making the conditional simpler, since there is little to gain by distributing the biases over threads.
After merging, this commit should be cherry-picked into
namd-3.0andgromacs-2024.