Hi,

No, GROMACS long pre-dates useful implementations of MPI I/O (which anyway
don't suit GROMACS needs), and handles its own MPI reduction and does I/O
from a single rank per simulation.

Mark

On Fri, Mar 2, 2018 at 3:00 PM Amin Rouy <aminrou1...@gmail.com> wrote:

> sorry Justin, I am familiar with this information in the link. But I do not
> know  * I/O*   and   *MPI-IO*   which is not in the link ?
> and I was asked from our HPC if I use them in Gromacs.
>
>
>
> On Fri, Mar 2, 2018 at 2:43 PM, Justin Lemkul <jalem...@vt.edu> wrote:
>
> >
> >
> > On 3/2/18 8:40 AM, Amin Rouy wrote:
> >
> >> Hi
> >>
> >> I am not so familiar with parallelization. Can some one please tell me
> if
> >> Gromacs
> >> use MPI-parallel I/O (MPI-IO), or one should do it by himself for his
> MPI
> >> jobs?
> >>
> >
> > Everything you need to know is in the manual:
> >
> > http://manual.gromacs.org/documentation/current/user-guide/m
> > drun-performance.html
> >
> > -Justin
> >
> > --
> > ==================================================
> >
> > Justin A. Lemkul, Ph.D.
> > Assistant Professor
> > Virginia Tech Department of Biochemistry
> >
> > 303 Engel Hall
> > 340 West Campus Dr.
> > Blacksburg, VA 24061
> >
> > jalem...@vt.edu | (540) 231-3129
> > http://www.biochem.vt.edu/people/faculty/JustinLemkul.html
> >
> > ==================================================
> >
> > --
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