[gmx-users] handling particle decomposition with distance restraints

chris.neale at utoronto.ca chris.neale at utoronto.ca
Thu Jun 25 21:28:38 CEST 2009

Why not use the pull code? If you haev to use distance restraints,  
then try LAM mpi with your pd run. We had similar error messages with  
vanilla .mdp files using openmpi with large and complex systems that  
went away when we switched to LAM MPI. Our problems disappeared in gmx  
4 so we went back to openmpi for all systems as that mdrun_mpi version  
is faster in our hands.

I admit, there is no good reason why LAM would work and openMPI would  
not, but I have seen it happen before so it's worth a shot.

-- original message--

The energy minimization went on without any problem on 4 processors but the
problem occurs when I perform the MD run. Also, I did not get any error
message with relevance to LINCS etc...

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