[gmx-users] mdrun graceful exit

Mark Abraham Mark.Abraham at anu.edu.au
Fri Jul 6 01:13:17 CEST 2012

On 6/07/2012 2:46 AM, Elton Carvalho wrote:
> Dear gmx-people.
> I know that if you send a KILL signal do a mdrun instance running
> integrator = md it sets nsteps to the next NS step and exits
> gracefully, but I don't see it happening to minimization runs.
> Is it possible to send a signal ta minimization instance of mdrun to
> make it exit as if nsteps was reached before convergence and write the
> relevant gro and trr files?

Possibly not. This might be another instance of the GROMACS team having 
not put much effort into the EM code on the theory that it doesn't run 
for long enough, so have enough time for developer effort to pay off in 
significantly better user experience, given most people's workflows.


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