GROMACS version: 2023.1
GROMACS modification: No
Hi,
I tried to warm-up my system using the annealing, but it failed with the following error:
Assertion failed: At this point in the code the ensemble temperature setting cannot be auto
I attached the log file and mdp file.
I appreciate your help. Thanks in advance.
annealingfail.log (8.8 KB)
annealingfail.mdp (1.3 KB)
Sorry, the above log file contains only the error outputs. Here is the stdout log
annealingfail_stdout.log (20.7 KB)
I tried the same calculation with GROMACS 2022.5, and it ran as expected.
Hi!
Thank you for reporting your problem. We can reproduce this crash when using annealing with > 1 T-coupling group.
Can’t promise it will be fixed in 2023.2, unfortunately, but we’ll look into it.
I pushed up a fix, which will hopefully make 2023.2.
But we nowadays advise to use a single T-coupling groups, which avoids this bug.