Physical validation tests fail with default installation
When testing the physical validation suite on my system, the 'ens_water_md_verlet_settle_pme_vr_pr' and 'ens_water_md-vv_verlet_none_pme_nh_mttk' tests fail the test for the Maxwell-Boltzmann distribution of the kinetic energies.
During analysis I saw that this is due to insufficient sampling of the base systems for those tests, as increasing the sampling length to 2ns lead to the tests passing again. This was also confirmed by manually analyzing the outputs and plots.
The question is if the sampling of those tests should be increased, so that users running the test suite are not confused/worried that they are seeing test failures.
#5 Updated by Pascal Merz almost 2 years ago
Yes, I can't reproduce it with release-2019 either. I would still like to move to a newer version of the package (and get rid of the licensing ambiguity we have now), but that proved to take a bit more time than I hoped, and it's beyond the scope of this bug.