[gmx-users] Problems with parallel run

Gavin Melaugh gmelaugh01 at qub.ac.uk
Wed Mar 3 20:18:41 CET 2010

Hi Oliver

Thanks very much. Sorry about the other two e-mails that was a mistake,
I had checked the list after I sent the first one and it wasn't on so I
thought it wasn't received. I was reading many of those posts today and
did realise that there were problems with mpich-1.2.x but they seemed to
be for earlier versions of gromacs and it was on this point that I was
Thanks anyway for providing some insight on the matter.



Oliver Stueker wrote:
> This email (as well as the two others) have found their way to the
> list. No need to post several times!
> On Wed, Mar 3, 2010 at 12:47, Gavin Melaugh <gmelaugh01 at qub.ac.uk> wrote:
>> Hi all
>> My apologies for the lack of  detail in my previous e-mail. I am trying
>> to run gromacs-4.0.7 for a system that I am studying. I have ran several
>> simulations on serial on my own computer that have to date worked fine.
>> I am now however trying to run the simulations on our local cluster in
>> parallel using mpich-1.2.7 and experiencing some difficulty. Please note
> [...]
> If you would have searched the mailing list for posts with terms like
> "parallel problem",
> you probably would have found several posts that report people having
> serious problems with mpich-1.2.x and the advise to use mpich2,
> openMPI or LAM/MPI instead.
> Check with the admins of your Cluster which alternative MPI lib is
> available or have them install one of the suggested.
> Oliver

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