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.
Mark
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