[gmx-users] Batch mode error in GROMACS version 2019.2

[Rajib Biswas]

Hi Mark,

Thanks!

Interactively I could do it without any error. However, this error only
arises whenever I have tried to use batch mode.

With regards,
*Rajib*


On Fri, Sep 13, 2019 at 6:06 PM Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> What happens when you do it interactively?
>
> Mark
>
> On Fri, 13 Sep 2019 at 14:21, Rajib Biswas <chemrajib at gmail.com> wrote:
>
> > Dear All,
> >
> > I am trying to use the post-processing tools in batch mode. I am using
> the
> > following commands
> >
> > echo 18 0 | gmx_mpi energy -f traj.edr -o temperature
> >
> > Getting the following error:
> >
> > Program:     gmx energy, version 2019.2
> > Source file: src/gromacs/gmxana/gmx_energy.cpp (line 296)
> >
> > Fatal error:
> > No energy terms selected
> >
> >
> > I have even tried all the options mentioned
> > http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts
> > however, could not get it worked for version 2019.2.
> >
> > Any help will be appreciated.
> >
> > With regards,
> > *Rajib*
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