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

[Justin Lemkul]

On 1/10/19 11:35 AM, Hermann, Johannes wrote:
> Hi Justin,
>
> I did not upgrade to version 2018. So I do not know.
>

If you can, please try it, as neither the 5.1.x nor the 2016.x series is 
receiving bug fixes like these.

-Justin

> 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/
>>>>
>>
>
>

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Justin A. Lemkul, Ph.D.
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