[gmx-users] mpi version of gromacs

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 16 03:25:17 CEST 2009

Amit Choubey wrote:
> Hi everyone,
> I have the gromacs mpi version on my system and everything in the 
> simulation works fine until i get to mdrun_mpi and when i use this 
> executable the following pops error comes up
> MX:hpc-login2:mx_init:querying driver:error 5(errno=2):No MX device 
> entry in /dev.
> Then i tried the to do mdrun_mpi -h on the terminal and the same thing 
> comes out.
> MX:hpc-login2:mx_init:querying driver:error 5(errno=2):No MX device 
> entry in /dev.
> Is this an installation problem? I am also not able to find the online 
> manual for mpi version of gromacs, could someone send me the link?

Because MPI only applies to mdrun, so there's no need for a separate manual. 
All the information for mdrun applies to mdrun_mpi, except that it can be 
executed in parallel.

It looks like there is either a problem with the MPI implementation of the 
machine, or you're calling the command wrong.  If you can post your command line 
or the contents of whatever submission script you might be using, we might be 
able to implicate (or rule out) the latter.


> Thank you,
> Amit 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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