Set tpx_tag - Githubissues

HITS-MCM / gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS

GNU Lesser General Public License v2.1

33 stars 7 forks source link

Set tpx_tag #36

Closed mabraham closed 10 months ago

mabraham commented 10 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 10 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 10 months ago

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

mabraham commented 10 months ago

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