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

[Justin Lemkul]

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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