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

[David van der Spoel]

Den 2019-09-14 kl. 08:36, skrev Rajib Biswas:
> I did some more experimentation about this and found that this error is
> coming only with the mpi enabled version.
please give the exact command line
> 
> 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*
>>>> --
>>>> Gromacs Users mailing list
>>>>
>>>> * Please search the archive at
>>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>>>> posting!
>>>>
>>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>>
>>>> * For (un)subscribe requests visit
>>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>>>> send a mail to gmx-users-request at gromacs.org.
>>>>
>>> --
>>> Gromacs Users mailing list
>>>
>>> * Please search the archive at
>>> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
>>> posting!
>>>
>>> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>>>
>>> * For (un)subscribe requests visit
>>> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
>>> send a mail to gmx-users-request at gromacs.org.
>>>
>>


-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se