mdrun -resetstep can finish too early
With mdrun -resetstep the run can finish before the reset step is reached and print timings without warning. In contrast, we now generate a fatal error when PME tuning is still active at -resetstep. So we should also exit with a fatal error without printing timings when finishing before -resetstep.
Don't print invalid performance data
If mdrun finished before a scheduled reset of the timing information
(e.g. from mdrun -resetstep or mdrun -resethway), then misleading
timing information should not be reported.
#4 Updated by Mark Abraham almost 3 years ago
- Status changed from New to Fix uploaded
I didn't follow Berk's suggestion to add a new fatal error. The fatal error when PME tuning and reset interact is because it isn't valid to continue tuning after a reset, nor does it make sense to interpret the performance data if tuning would be allowed to continue. But in the present case, it suffices to simply not print performance data when it is known that it isn't what the user asked for.
#8 Updated by Mark Abraham almost 3 years ago
- Status changed from Closed to Blocked, need info
- Target version changed from 2016.2 to 2016.3
This fix may break
mdrun -resethway with or without PME tuning, because bResetCountersHalfMaxH is then set on all ranks but only ever cleared on the master rank, which might break the new logic at the end of do_md. But perhaps the fix for #2131 also resolves this case.