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

[Rajib Biswas]

I did some more experimentation about this and found that this error is
coming only with the mpi enabled version.

Rajib

On Fri, Sep 13, 2019 at 10:58 PM Rajib Biswas <chemrajib at gmail.com> wrote:

> 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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>