Packmol Version 20.11.0 segfaults on Linux but not on Mac

m3g / packmol

Packmol - Initial configurations for molecular dynamics simulations

http://m3g.github.io/packmol

MIT License

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Packmol Version 20.11.0 segfaults on Linux but not on Mac #70

Closed tfhughes closed 1 month ago

tfhughes commented 1 month ago

Please find the attached tarball containing an input deck and two output log files, one for Mac which runs and one for Linux which fails with a segfault. Is there something wrong with my input file tfh.inp? Is there a way around this segfault?

packmol.tar.gz

lmiq commented 1 month ago

I can't reproduce the bug, either on 2.11.0 or 2.14.4 (the latest one). Can you reproduce it with 2.14.4?

tfhughes commented 1 month ago

I only tried with 20.11.0 on CentOS Linux release 7.9.2009 (Core) where I confirm it is an issue. If I break the long list of atom indices into multiple different blocks in batches of 5 it fixes the issue. In fact running consecutively batches of 1, 2, 5, 10, 20, ..., 50 I can see that all work except 50 for example. Anyway it is no longer an issue for me so feel free to close the case.