GROMACS version: 5.0.7
GROMACS modification: Yes
I am running some BEMD simulations. One of the replica didn’t receive the termination signal, “Received the second INT/TERM signal, stopping at the next step” this line isn’t written in the log file (also generated an empty step file for the last step). While the other two replica have the line.
This is causing giving “subsystems not compatible” error when I am extending my simulations.
Is there any way I can salvage my run?
Do you mean REMD?
You can use the data up to the last point in time where the replica are synchronized and from that point can restart the simulation.
Thanks for the reply :-).
BEMD is a flavor of Metadynamics simulations that can be run as REMD.
At the core it runs as REMD and then Metadynamics takes over.
As per your solution, it might work but I am concerned about the time-steps mentioned in the log file. Whenever I extend my simulation the steps are carried forward from my previous run.
Would you think that might affect any force/energy term calculations?