[gmx-users] Slurm for GROMACS

[Smith, Micholas D.]

Unless you have multiple users and want to use SLURM as your scheduler/Manager for who gets to run when, you could just make a machines file and feed that to mpirun to use all of the computers (nodes) all of the time.



===================
Micholas Dean Smith, PhD. MRSC
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics
________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Alexander Tzanov <Alexander.Tzanov at csi.cuny.edu>
Sent: Wednesday, November 6, 2019 10:46 AM
To: gmx-users at gromacs.org <gmx-users at gromacs.org>
Subject: [EXTERNAL] Re: [gmx-users] Slurm for GROMACS

No you do not. If you are the only user.

On Nov 6, 2019 9:04 AM, "Shradheya R.R. Gupta" <shradheyagupta at gmail.com> wrote:
Thank you sir for your response.
For personal cluster of 6 computers  where I will be using all the nodes to
its fullest everytime still needed slurm?

Thank you

On Tue, 5 Nov, 2019, 7:32 PM Mark Abraham, <mark.j.abraham at gmail.com> wrote:

> Hi,
>
> SLURM and OpenMPI do different things. SLURM is a resource manager, from
> which you might request multiple compute nodes. OpenMPI is a parallelism
> library that allows a program to run on those nodes. GROMACS is the
> program, and it doesn't care which MPI library is in use, or which resource
> manager sits above that. So SLURM + OpenMPI + GROMACS is fine.
>
> Mark
>
> On Tue, 5 Nov 2019 at 14:51, Shradheya R.R. Gupta <
> shradheyagupta at gmail.com>
> wrote:
>
> > Researchers,
> >  Is slrum required to run GROMACS on multiple computers or OpenMPI is
> fine?
> >
> > Thank you
> > Shradheya
> > DBT-BIF University of Rajasthan
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