[gmx-users] Free Energy Calculations in Parallel

Quintin Sheridan qsherida at nd.edu
Fri Jul 26 22:06:57 CEST 2013

Dear Gromacs Users,

Is it possible to run free energy calculations in parallel using mpirun? If
not I am wondering what the fastest way to run a free energy calculation
is. I am basing my free energy calculation on the tutorial by Justin Lemkul
found at


I am trying to use the Bennet Acceptance Ration method (g_bar) to get the
free energy of solvation for an ionic liquid.  I have tried decoupling an
ion pair from the system as well as individual ions.  These simulations
will run locally but when I try to run them in parallel I get the error:

Fatal error:
There is no domain decomposition for 8 nodes that is compatible with the
given box and a minimum cell size of 2.26125 nm

Thank you
Quintin Sheridan

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