Several memory leaks in mdrun
When trying to run simulations through the new API, several issues are reported on the ASAN build that point to severe memory leaks within mdrun.
I attached a log file for
valgrind --leak-check=full bin/gmxapi-test
I have a patch that fixes some of the direct leaks, but I'm out of my depth for most of the stuff.
Fix memory leak at end of do_md
Without domain decomposition, the atomtypes field of localtop is
dynamically allocated and needs freeing after mdrun
Fix memory leaks in ns cleanup
Added some missing sfrees to cleanup function
#1 Updated by Mark Abraham almost 2 years ago
Yes, that's one of about 50 reasons we're not able to support an API in a useful way in GROMACS 2019. :-)
I'm not sure whether we have blanket suppressions somewhere for ASAN (more particularly, LeakSanitizer), but we certainly could. But I doubt there's a good way to separate the leaks from mdrun from any caused by the memory management in gmxapi.