[gmx-developers] Checkpoint run will start without checkpoint file

Bogdan Costescu bcostescu at gmail.com
Wed Jan 11 23:38:46 CET 2012

On Tue, Jan 10, 2012 at 21:50, David Chalmers <David.Chalmers at monash.edu> wrote:
> It seems that more useful behaviour
> would be for mdrun to die if -cpi is specified but the .cpt file is not
> present.

I'm not sure that this is possible. GROMACS uses default values for
all the file names; whenever a file name is required either the file
provided on the command line or the default value (in this order) will
be used, so whether -cpi was specified is not known afterwards.


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