[gmx-users] MPIRUN on Ubontu

[Justin A. Lemkul]

גדעון לפידות wrote:
> Hi all,
> I have recently installed Ubonto on my computer (i5 processor) and 
> installed gromacs 4.0.7. I have installed openmpi and fftw but when 
> using mpirun command instead of getting parallel processes it simply 
> runs the same job four times simultaneously. How do I make the necessary 
> adjustments.

Properly compile an MPI-enabled mdrun.  Since you've provided no detail on how 
you did the installation, the only thing to suggest is that you've done 
something wrong.  Follow the installation guide:

http://www.gromacs.org/Downloads/Installation_Instructions

Alternatively, use the newest version of Gromacs (4.5.3), which uses threading 
for parallelization instead of requiring external MPI support.

-Justin

> Thanks,
>  Gideon
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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