[gmx-users] mdrun in parallel

Alessandro.Maiorana at roma2.infn.it Alessandro.Maiorana at roma2.infn.it
Fri Nov 21 12:06:41 CET 2008

Hi All,

I'd need an help to run GROMACS 3.3.3 in parallel. I'm running mdrun in
parallel using the command:

mpirun -machinefile /storage1/home/rgr/machines_16 -np 16
/storage2/rgr/software/gromacs/bin/mdrun_d -s min0.tpr -g min0.log -e
min0.edr -o min0.trr -x min0.xtc -c min0.gro

but the following error appear:

Program mdrun_d, VERSION 3.3.3
Source code file: init.c, line: 69

Fatal error:
run input file min0.tpr was made for 1 nodes,
             while mdrun_d expected it to be for 16 nodes.

Many thanks and regard

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