[gmx-users] mdrun parallel problem

Mark Abraham Mark.Abraham at anu.edu.au
Wed Dec 10 10:41:24 CET 2008

hazizian wrote:
> hi 
> when I run mdrun command every thing is Ok and the mdrun go ahead.
> but when I use mpimdrun -np 4 mdrungromacs_mpi (parallel mode) for that 
> system this error ocurres:

Please copy and paste your *actual* command line, not some garbled 

> I go back to my structure and again I minimize it but this error come again. 
> It is my surprise why  dos'nt It occure when I do mdrun in non parallel 
> mode.

The most likely explanation is that you are not using the right 
post-minimization structure as input to grompp.

> I do mdrun as parallel also for Energy minimization, but the error come that 
> my structure should be minimize.  
> Even I do this process for the file in gromacs tutorial, again this promlem 
> appeares, 

We can't tell unless you tell us exactly what you're doing to produce 
your observations.


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