g_hbond crashes with openmp and -ac
g_hbond crashes when run in parallel using openmp.
Running g_hbond -ac -n with the attached files will trigger the problem.
I have cleaned up the code in order to remove uninitialized memory, however so far without success. The fact that the crashes are in different places in the code if you run it multiple times, indicate that memory initialization might be the cause of this.
#1 Updated by Erik Marklund over 7 years ago
I'm semi-off the internet at the moment and have little time testing or bugfixing this in the immediate future. I assume it crashes while searching for hbonds, and not in the acf calculations, no? As you know, there have been a few commits to patch gmx_hbond.c recently, including one for release-4-6-patches with an OpenMP cleanup that also introduced a critical section around the parts where hbonds/contacts are stored in the frame loop. I see that you have filed this issue for 4.5.6, but the aforementioned commit may contain the solution. I suggest testing with a smoking hot release-4-6-patches.