[gmx-users] Free Energy Simulations in Parallel

Quintin Sheridan qsherida at nd.edu
Fri Jul 26 22:13:00 CEST 2013

Dear Gromacs Users,

Is it possible to run free energy calculations in parallel using mpirun?
If not, what is the  fastest way to run free energy calculations.  I am
trying to us the Bennet's Accepetance Ratio (g_bar) to get the free energy
of solvation for an ionic liquid based on the tutorial by Justin Lemkul.  I
hav tried to decouple an ion pair as well as individual ions.  In either
case the simulations run locally but when I try to run them in parrallel 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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