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HITS-MCM / gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS
GNU Lesser General Public License v2.1
32 stars 7 forks source link

Set tpx_tag #36

Closed mabraham closed 9 months ago

mabraham commented 9 months ago

This fork builds tpr files with modified format. If those tpr files are read with a more recent version of unmodified GROMACS, it crashes with no information why. With this change, the output will point to the reason why the crash happens.

mabraham commented 9 months ago

I found this when someone asked me to benchmark a tpr of a normal simulation that happened to be built with (I believe) the 2020 version with RAMD support. That crashed non-descriptively with recent versions of GROMACS and cost me time to find out whether upstream GROMACS had an issue to fix.

BerndDoser commented 9 months ago

Thank you @mabraham. I appreciate your contribution, it is very valuable.

mabraham commented 9 months ago

See line 2809 of tpxio.cpp for how the improvement helps