[gmx-users] gromacs 2016.3 solvate error for methanol water mixture - bug?

[Hermann, Johannes]

Hi Justin,

I did not upgrade to version 2018. So I do not know.

All the best

Johannes

On 10.01.19 17:19, Justin Lemkul wrote:
>
>
> On 1/10/19 9:47 AM, Hermann, Johannes wrote:
>> Dear all,
>>
>> I "solved" the issue and want to share it with you in case someone 
>> runs in the same trouble. Unfortunately for me it seems like a bug: 
>> When I use my old gromacs version 5.1.4 the command works just fine.
>>
>
> Does the problem persist in version 2018 or 2019?
>
> -Justin
>
>> All the best
>>
>> Johannes
>>
>> On 09.01.19 16:44, Hermann, Johannes wrote:
>>> Dear gromacs-users,
>>>
>>> I generated and equilibrated a box (4 x 4 x 4 nm) containing a 
>>> mixture of water and methanol. With this I wanted to solvate my 
>>> protein:
>>>
>>> gmx solvate -cp protein.gro -cs wat-methanol.gro -o prot_solv.gro -p 
>>> topol.top
>>>
>>> However, this results in an error starting with:
>>>
>>> *** Error in `gmx_mpi': free(): invalid pointer: 0x000000000364d1c0 ***
>>>
>>> Has anyone experienced this before? Has anyone a suggestion what 
>>> might have gone wrong?
>>>
>>> Thank you very much in advance.
>>>
>>> All the best
>>> Johannes
>>>
>>> ______________________________________
>>> *Technische Universität München*
>>> *Johannes Hermann, M.Sc.*
>>> Lehrstuhl für Bioverfahrenstechnik
>>> Boltzmannstr. 15
>>> D-85748 Garching
>>> Tel: +49 8928915730
>>> Fax: +49 8928915714
>>>
>>> Email: j.hermann at lrz.tum.de
>>> http://www.biovt.mw.tum.de/
>>>
>