[gmx-developers] Question about restarting

Joseph Coffland joseph at cauldrondevelopment.com
Wed Oct 9 02:33:29 CEST 2019


I'm the lead developer at Folding at home.  We've recently discovered a
problem with our Gromacs folding core.  We are currently using Gromacs

The problem we are having is that each time we stop a simulation and
restart it the .trr files grow.  Some machines are configured to on run
when idle.  This can lead to many start and stops which results in huge
.trr files that are difficult to return to our servers.  I assume Gromacs
is writing a final frame.

Our code calls gmx_mdrun() and then gmx_set_stop_condition(2) to break out
of the simulation.  We then start again from the last checkpoint using

Any advice on how to avoid this extra .trr data or remove it when we restart?



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