[gmx-users] Extending simulation problem.

[Dawid das]

2014-08-21 17:45 GMT+01:00 Mark Abraham <mark.j.abraham at gmail.com>:

> > Well in my *log file nothing about state or *cpi files is mentioned.
> >
>
> Sounds like perhaps your combination of circumstances (-append, no old
> output files provided for appending, maybe not even a checkpoint file
> provided) is leading to mdrun silently doing the only thing it can do,
> which is start again from either the -s or -cpi state. Your description of
> "I
> tried both state.cpt and prev_state.cpt and the beginning of new simulation
> looks exactly the same" doesn't help fully - same as what? The start of the
> first simulation, or the end of the first simulation?
>

It is exactly the same as the start of the first simulation. Like I said, I
did not have appropriate files from previous simulation in my scratch
and I rerun it incorrectly I guess.

Thank you for your detailed answer :). I think I will manage now to extend
this simulation properly.