[gmx-users] gmx_mpi command line in version 5.1.4

K. Subashini subashinik at hotmail.com
Tue Sep 19 18:26:56 CEST 2017

When I give

gmx mdrun -v -deffnm eq (version 5.1.4) in CPU, the command works fine. I get the eq.gro file perfectly well.

But, when I give the command on a remote machine using

gmx_mpi mdrun -v -deffnm eq, it says too many LINCS warning (fatal error)

This is bizarre!!

Can anyone explain this?



From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Mark Abraham <mark.j.abraham at gmail.com>
Sent: Tuesday, September 19, 2017 9:09 PM
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] gmx_mpi command line in version 5.1.4

On Tue, Sep 19, 2017 at 5:06 PM K. Subashini <subashinik at hotmail.com> wrote:

> Hi gromacs users,
> I am using version 5.1.4
> How to use gmx_mpi?
> I got the following error message
> Executable:   /home/subashini/GPU/bin/gmx_mpi
> Data prefix:  /home/subashini/GPU
> Command line:
>   gmx_mpi -v -deffnm eq

Just as with gmx, you need to ask for mdrun. So

mpirun gmx_mpi mdrun -v -deffnm eq

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