[gmx-users] gmx mdrun -rerun issue

[Benson Muite]

Current version 2018.3 seems to have re-run feature:

http://manual.gromacs.org/documentation/current/user-guide/mdrun-features.html

Is your input data reasonable? Might a small version be available where 
one could try this in 2018.3 to see if the same error is obtained?

Benson

On 10/9/18 11:40 AM, Andreas Mecklenfeld wrote:
> Hey,
>
> thanks for the quick response. Unfortunately, there isn't (at least 
> not in the short-term). Which one would be suitable though?
>
> Best regards,
> Andreas
>
>
>
> Am 09.10.2018 um 10:31 schrieb Benson Muite:
>> Hi,
>>
>> Is it possible to use a newer version of Gromacs?
>>
>> Benson
>>
>> On 10/9/18 11:15 AM, Andreas Mecklenfeld wrote:
>>> Dear Gromacs users,
>>>
>>>
>>> I've a question regarding the rerun option of the mdrun command in
>>> Gromacs 2016.1. It seems as if the calculation is repeatedly performed
>>> for the last frame (until killed by the work station). The output is
>>>
>>> "Last frame    1000 time 2000.000
>>>
>>> WARNING: Incomplete header: nr 1001 time 2000"
>>>
>>>
>>> My goal is to alter the .top-file (new) and calculate energies with
>>> previously recorded coordinates (old): "gmx grompp -f old_PROD.mdp -c
>>> old_PROD.gro -p new_topol.top -o new_PROD.tpr"
>>>
>>> The mdrun looks like "gmx mdrun -rerun old_PROD.trr -deffnm new_PROD"
>>>
>>>
>>> Is there a way to fix this?
>>>
>>>
>>> Thanks,
>>>
>>> Andreas
>>>
>>>
>