[gmx-users] Appending crashed Replica Exchange Simulations: init_step/-replex is not equal for all subsystems

[Johannes Hermann]

Is there really no way to continue this simulation? Thanks in advance!

On 17.04.20 11:35, Johannes Hermann wrote:
> Dear all,
>
> I am doing free energy hamiltonian replica exchange simulations and 
> unfortunately my simulation crashed (not because of the MD system 
> itself but because of a hardware failure). The Problem is, that the 
> "first exchange step: init_step/-replex is not equal for all 
> subsystems" (log-file):
>
> first exchange step: init_step/-replex is not equal for all subsystems
>   subsystem 0: 10697
>   subsystem 1: 10697
>   subsystem 2: 10697
>   subsystem 3: 10763
>   subsystem 4: 10763
>
> .....
>
> Is there a way that I can manipulate (stripe?) my output files so that 
> I can append my simulation? Which files would I have to adapt?
>
> Thank you very much in advance!
>
> All the best
>
> Johannes
>