[gmx-users] Re: error in gmx-4.0 with mpi

Mark Abraham Mark.Abraham at anu.edu.au
Mon Dec 15 00:10:49 CET 2008

Vitaly Chaban wrote:
>> grompp -np 4
>> mpirun {PATH}/mdrun ?
>> Just try it. It won't work.
> The answer is that I did
> grompp -np 4 with gmx-3.3
> and mdrun with gmx-4.0. But it shouldn't cause an error, right?

It shouldn't, but you're having problems so you should be trying to 
eliminate possible sources. So try a 4.0.2 grompp like I said yesterday.


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