mdrun -nsteps option does not work correctly - Redmine #2881
I have a run with data up till and checkpoint at 200000 steps. Running
mdrun -cpi -nsteps 300000 gives:
Program: gmx mdrun, version 2019.1-dev-20190124-085e8c26
Source file: src/gromacs/fileio/checkpoint.cpp (line 2775)
Fatal error:
The input requested 100000 steps, however the checkpoint file has
already
reached step 200000. The simulation will not proceed, because either
your
simulation is already complete, or your combination of input files
don’t
match.
So it first seems to check for: nsteps_requested - step_checkpoint
< nsteps_requested
which doesn’t make sense
(from redmine: issue id 2881, created on 2019-03-07 by berkhess, closed on 2019-04-16)
- Changesets:
- Revision abf2b0c7 by Berk Hess on 2019-04-16T04:59:08Z:
Make mdrun -nsteps work again.
The mdrun -nsteps option was only functional in some cases,
because it modified ir->nsteps after the checkpoint loading
modified it.
Note that this option is deprecated, but is should either work
or be removed.
Fixes #2881
Change-Id: Ib611b0e007171f8a351f61f3ecc9b1bda5248486