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.
Mark
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