[gmx-users] Gromacs on IBM clusters

[Kavyashree M]

Thank you lina,

I have been using 4.5.3 in other systems without any problems using openmpi.
But this cluster had MPICH which is an implementation of MPI just like
openmpi.
Even I am new to these terminologies.
I will try installing gromacs 4.5.4. Thanks!

Thank you
With Regards
M. Kavyashree

On Tue, Jul 12, 2011 at 10:15 PM, lina <lina.lastname at gmail.com> wrote:

> On Wed, Jul 13, 2011 at 12:21 AM, Justin A. Lemkul <jalemkul at vt.edu>
> wrote:
> >
> >
> > Kavyashree M wrote:
> >>
> >> Dear users,
> >>
> >> I was trying to run gromacs-4.5.3 in IBMcluster using mpich-1.2.7
> >> rather than openmpi. But I was getting some error. Sorry I donot
> >> remember the error. But Is it possible to run gromacs-4.5.3 using
> >> mpich implementation?
>
> I guess yes.
>
> I checked version 4.5.3 (why you don't try V4.5.4?) since I am not so
> sure about the difference of openmpi and mpich.
>
> ./configure --help
>
>  --enable-mpi            Compile for parallel runs using MPI (instead of
>                          threads)
>  --enable-mpi-environment=VAR
>                          Only start parallel runs when VAR is set
>  --disable-mpi-in-place  Disable MPI_IN_PLACE. For MPI implementations that
>                          have broken support for it (some versions of
> MPICH,
>                          for example).
>
> "(some versions of MPICH, for example)."
> so my none-knowledge-based guess is that it supports.
>
>
> >>
> >
> > Probably, but without an actual error message and a complete description
> > (including commands - configuration? compilation? running mdrun?) of what
> > you were doing when the error occurred, you're not going to get any
> useful
> > assistance.
> >
> > -Justin
> >
> > --
> > ========================================
> >
> > 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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>
>
> --
> Best Regards,
>
> lina
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