[gmx-users] mdrun graceful exit

Elton Carvalho eltonfc at if.usp.br
Thu Jul 5 18:46:57 CEST 2012

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?

Elton Carvalho
Tel.: +55 11 3091-6985/6922
Dept Física dos Materiais e Mecânica
Instituto de Física
Universidade de São Paulo
P.O. Box 66318 - 05314-970 São Paulo-SP, Brazil

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